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- 1. phys. stat. sol. (b) 245, 1298-1314 (2008) , “EPR identification of intrinsic defects in SiC”, J. Isoya, T. Umeda, N. Mizuochi, N. T. Son, E. Janzen, T. OhshimaThe structure determination of intrinsic defects in 4H-SiC, 6H-SiC, and 3C-SiC by means of EPR is based on measuring the angular dependence of the 29Si/13C hyperfine (HF) satellite lines, from which spin densities, sp-hybrid ratio, and p-orbital direction can be determined over... (Read more)Si SiC diamond| EPR Theory electron-irradiation thermal-meas./anneal-exp.| +1 -1 0(neutral) 1.0eV~ 13C 29Si C1h C3v Carbon Csi D2d EI5/6 HEI1 HEI9/10 P6/7 Silicon T1 Td Tv2a V1/2/3 Vc Vsi antisite dangling-bond mono(=1) motional-effect n-type p-type pair(=2) quartet semi-insulating spin-relaxation triplet vacancy .inp files: SiC/Baranov/Baranov_g.inp SiC/EI5_C1h/5.inp SiC/EI5_C3v/5.inp SiC/EI6_RT/6.inp SiC/HEI10/HEI10a.inp SiC/HEI10/HEI10b.inp SiC/HEI1_C1h/1.inp SiC/HEI9/HEI9a.inp SiC/HEI9/HEI9b.inp SiC/SI5_C1h/4.inp SiC/Ky2/Ky2.inp SiC/Tv2a/Main.INP SiC/Vsi-_II_4H/Main.INP SiC/Vsi-_II_6H/Main.INP SiC/Vsi-_I_4H/Main.INP SiC/Vsi-_I_6H/Main.INP | last update: Takahide Umeda
- 2. Phys. Rev. B 75, 193203 (2007) , “Hf defects in c-Si and their importance for the HfO2/Si interface: Density-functional calculations”, Wanderlã L. Scopel, Antônio J. R. da Silva, and A. FazzioWe have studied, using ab initio density functional theory calculations, substitutional and interstitial Hf impurities in c-Si, for various charge states. Our results indicate that (1) the tetrahedral interstitial defect is energetically more favorable than the substitutional and (2)... (Read more)
- 3. Phys. Rev. B 75, 144103 (2007) , “Multiscale modeling of point defects in Si-Ge(001) quantum wells”, B. Yang and V. K. TewaryA computationally efficient hybrid Green's function (GF) technique is developed for multiscale modeling of point defects in a trilayer lattice system that links seamlessly the length scales from lattice (subnanometers) to continuum (bulk). The model accounts for the discrete structure of the lattice... (Read more)
- 4. Phys. Rev. B 75, 085439 (2007) , “Real-space investigation of fast diffusion of hydrogen on Si(001) by a combination of nanosecond laser heating and STM”, C. H. Schwalb, M. Lawrenz, M. Dürr,, and U. HöferThe rearrangement of silicon dangling bonds induced by pulsed laser heating of monohydride-covered Si(001) surfaces has been studied by means of scanning tunneling microscopy (STM). The initial configurations, which were created by laser-induced thermal desorption, consist of isolated pairs of... (Read more)
- 5. Phys. Rev. B 75, 075316 (2007) , “Theoretical investigation of a Mn-doped Si/Ge heterostructure”, J. T. Arantes, Antônio J. R. da Silva, A. Fazzio, and A. AntonelliWe investigate, through ab initio density-functional theory calculations, the electronic and structural properties of neutral Mn impurities at tetrahedral interstitial and substitutional sites in both Si and Ge layers of a Si/Ge heterostructure. We conclude that substitutional Mn at the Ge... (Read more)
- 6. Phys. Rev. B 75, 075206 (2007) , “Isotope dependence of the vibrational lifetimes of light impurities in Si from first principles”, D. West and S. K. EstreicherThe vibrational lifetimes of a range of H-related defects and interstitial O (Oi) in Si, including isotopic substitutions, are calculated from first principles as a function of temperature. The theoretical approach is explained in detail. The vibrational lifetimes of... (Read more)
- 7. Phys. Rev. B 75, 035211 (2007) , “Self- and foreign-atom diffusion in semiconductor isotope heterostructures. II. Experimental results for silicon”, H. Bracht, H. H. Silvestri, I. D. Sharp, and E. E. HallerWe report the diffusion of boron, arsenic, and phosphorus in silicon isotope multilayer structures at temperatures between 850 °C and 1100 °C. The diffusion of all dopants and self-atoms at a given temperature is modeled with the same setting of all native-point-defect-related parameters.... (Read more)
- 8. Phys. Rev. B 75, 033303 (2007) , “Excitons in silicon nanocrystallites: The nature of luminescence”, Eleonora Luppi, Federico Iori, Rita Magri, Olivia Pulci, Stefano Ossicini, Elena Degoli, and Valerio OlevanoThe absorption and emission spectra of silicon nanocrystals up to 1 nm diameter have been calculated within a first-principles framework. Our calculations include geometry optimization and the many-body effects induced by the creation of an electron-hole pair. Starting from hydrogenated silicon... (Read more)
- 9. Phys. Rev. Lett. 98, 117202 (2007) , “Density-Functional Theory Study of Half-Metallic Heterostructures: Interstitial Mn in Si”, Hua Wu, Peter Kratzer, and Matthias SchefflerUsing density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer δ doping of interstitial Mn (Mnint) are half-metallic. For Mnint concentrations of 1/2 or 1 layer, the states induced in the band... (Read more)
- 10. Appl. Phys. Lett. 89, 142914 (2006) , “Defect passivation in HfO2 gate oxide by fluorine”, K. Tse and J. RobertsonThe authors have calculated that fluorine substituting for oxygen gives no gap states in HfO2. This accounts for the good passivation of oxygen vacancies by F seen experimentally. Bonding arguments are used to account for why F may be the most effective passivant in ionic oxides such as... (Read more)
- 11. Appl. Phys. Lett. 89, 053511 (2006) , “Density functional theory study of deep traps in silicon nitride memories”, Max Petersen and Yakov RoizinUsing density functional theory, the interaction of hydrogen with a nitrogen vacancy in -Si3N4 is investigated. A single H atom was found to be energetically favorable over non- and doubly protonated vacancies. The traps composed of excess silicon and hydrogen have negative... (Read more)
- 12. Appl. Phys. Lett. 88, 253504 (2006) , “Single silicon vacancy-oxygen complex defect and variable retention time phenomenon in dynamic random access memories”, T. Umeda, K. Okonogi, K. Ohyu, S. Tsukada, K. Hamada, S. Fujieda, and Y. MochizukiThe variable retention time phenomenon has recently been highlighted as an important issue in dynamic random access memory (DRAM) technology. Based on electrically detected magnetic resonance and simulation studies, we suggest that a single Si vacancy-oxygen complex defect is responsible for this... (Read more)
- 13. Appl. Phys. Lett. 88, 162107 (2006) , “Physical origin of threshold voltage problems in polycrystalline silicon/HfO2 gate stacks”, Dae Yeon Kim, Joongoo Kang, and K. J. ChangBased on theoretical calculations, we find that at p+ polycrystalline silicon (poly-Si)/HfO2 gates, Si interstitials are easily migrated from the electrode, forming HfSi bonds with a charge transfer to the electrode, and the resulting interface dipole raises the Fermi level... (Read more)
- 14. Appl. Phys. Lett. 88, 153518 (2006) , “Negative bias temperature instability mechanism: The role of molecular hydrogen”, Anand T. Krishnan, Srinivasan Chakravarthi, Paul Nicollian, Vijay Reddy, and Srikanth KrishnanThe role of dimerization of atomic hydrogen to give molecular hydrogen in determining negative bias temperature instability (NBTI) kinetics is explored analytically. The time dependency of NBTI involving molecular hydrogen was found to obey a power law with a slope of 1/6, as opposed to the 1/4... (Read more)
- 15. Appl. Phys. Lett. 88, 012101 (2006) , “The structure of the SiO2/Si(100) interface from a restraint-free search using computer simulations”, Dominik Fischer, Alessandro Curioni, Salomon Billeter, and Wanda AndreoniThe structure of the interface between SiO2 and Si(100) is investigated using the replica-exchange method driven by classical molecular dynamics simulations based on ab initio-derived interatomic potentials. Abrupt interfaces are shown to be unstable, whereas a substoichiometric... (Read more)
- 16. J. Appl. Phys. 100, 113513 (2006) , “Theoretical study of nitrogen-doping effects on void formation processes in silicon crystal growth”, Hiroyuki Kageshima, Akihito Taguchi, and Kazumi WadaNitrogen-doping effects in silicon crystal growth have been theoretically studied using thermodynamical simulation based on first-principles calculation results. The results show that the densities of various complexes are determined in the balance between the enthalpy effects and the entropy... (Read more)
- 17. J. Appl. Phys. 100, 024510 (2006) , “Influence of iron contamination on the performances of single-crystalline silicon solar cells: Computed and experimental results”, S. Dubois, O. Palais, M. Pasquinelli, S. Martinuzzi, C. Jaussaud, and N. RondelIn this paper, the impact of iron contamination on the conversion efficiency of single-crystalline p-type silicon solar cells is investigated by means of the combination of numerical simulations and experimental data, taking into account the more recent results about the properties of iron in... (Read more)
- 18. J. Appl. Phys. 99, 054507 (2006) , “Characterization of HfSiON gate dielectrics using monoenergetic positron beams”, A. Uedono, K. Ikeuchi, T. Otsuka, K. Shiraishi, K. Yamabe, S. Miyazaki, N. Umezawa, A. Hamid, T. Chikyow, T. Ohdaira M. Muramatsu, R. Suzuki, S. Inumiya, S. Kamiyama, Y. Akasaka, Y. Nara, and K. YamadaThe impact of nitridation on open volumes in thin HfSiOx films fabricated on Si substrates by atomic layer deposition was studied using monoenergetic positron beams. For HfSiOx, positrons were found to annihilate from the trapped state due to open volumes which... (Read more)
- 19. Microelectron. Reliability 46, 1 (2006) , “NBTI degradation: From physical mechanisms to modelling”,An overview of the evolution of transistor parameters under negative bias temperature instability stress conditions commonly observed in p-MOSFETs in recent technologies is presented. The physical mechanisms of the degradation as well as the different defects involved have been discussed according to a systematic set of experiments with different stress conditions. According to our findings, a physical model is proposed which could be used to more accurately predict the transistor degradation. Finally, based on our new present understanding, a new characterization methodology is proposed, which would open the way to a more accurate determination of parameter shifts and thus allowing implementing the degradation into design rules. (Read more)
- 20. Phys. Rev. B 74, 235301 (2006) , “Precursor mechanism for interaction of bulk interstitial atoms with Si(100)”, Xiao Zhang, Min Yu, Charlotte T. M. Kwok, Ramakrishnan Vaidyanathan, Richard D. Braatz, and Edmund G. SeebauerIn the same way that gases react with surfaces from above, solid-state point defects such as interstitial atoms can react from below. Little attention has been paid to this form of surface chemistry. Recent bulk self-diffusion measurements near the Si(100) surface have quantified Si interstitial... (Read more)
- 21. Phys. Rev. B 74, 235209 (2006) , “Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects”, A. F. Wright and N. A. ModineDensity-functional-theory calculations were performed for the unrelaxed +2 Si vacancy and +2 self-interstitial utilizing periodic boundary conditions and two different methods—the uniform background charge method and the local moment counter charge method—for circumventing the divergence... (Read more)
- 22. Phys. Rev. B 74, 205324 (2006) , “Surface smoothness of plasma-deposited amorphous silicon thin films: Surface diffusion of radical precursors and mechanism of Si incorporation”, Mayur S. Valipa, Tamas Bakos, and Dimitrios MaroudasWe present a detailed analysis of the fundamental atomic-scale processes that determine the surface smoothness of hydrogenated amorphous silicon (a-Si:H) thin films. The analysis is based on a synergistic combination of molecular-dynamics (MD) simulations of radical precursor migration on surfaces... (Read more)
- 23. Phys. Rev. B 74, 205208 (2006) , “Formation energies, binding energies, structure, and electronic transitions of Si divacancies studied by density functional calculations”, R. R. Wixom and A. F. WrightAtomic configurations, formation energies, electronic transition energies, and binding energies of the silicon divacancy in the +1, 0, −1, and −2 charge states were obtained from density functional theory calculations. The calculations were performed using the local density approximation... (Read more)
- 24. Phys. Rev. B 74, 205202 (2006) , “Structural model of amorphous silicon annealed with tight binding”, N. Bernstein, J. L. Feldman,, and M. FornariWe present a model of amorphous silicon generated by extensive annealing of a continuous random network structure using a molecular dynamics simulation with forces computed by a tight-binding total energy method. We also produce a refined model by relaxing the annealed model using density functional... (Read more)
- 25. Phys. Rev. B 74, 195202 (2006) , “Interstitial-mediated mechanisms of As and P diffusion in Si: Gradient-corrected density-functional calculations”, Scott A. Harrison, Thomas F. Edgar, and Gyeong S. HwangGradient-corrected density-functional calculations are used to determine the structure, stability, and diffusion of arsenic-interstitial and phosphorus-interstitial pairs in the positive, neutral, and negative charge states. For both cases, our calculations show that the neutral pair will be... (Read more)
- 26. Phys. Rev. B 74, 184108 (2006) , “Interpreting Mössbauer spectra reflecting an infinite number of sites: An application to Fe1−xSi synthesized by pulsed laser annealing”, A. Falepin, S. Cottenier, C. M. Comrie, and A. VantommeWe present a study on the interpretation of conversion electron Mössbauer spectra reflecting an infinite number of sites, in casu Mössbauer spectroscopy on Fe1−xSi layers on Si, synthesized by pulsed laser annealing. These spectra display a broad... (Read more)
- 27. Phys. Rev. B 74, 174115 (2006) , “Modeling of damage generation mechanisms in silicon at energies below the displacement threshold”, Iván Santos, Luis A. Marqués, and Lourdes PelazWe have used molecular dynamics simulation techniques to study the generation of damage in Si within the low-energy deposition regime. We have demonstrated that energy transfers below the displacement threshold can produce a significant amount of damage, usually neglected in traditional radiation... (Read more)
- 28. Phys. Rev. B 74, 165116 (2006) , “Density-functional-theory calculations for the silicon vacancy”, A. F. WrightThe atomic configurations and formation energies of a silicon vacancy in the +2, +1, 0, −1, and −2 charge states have been computed using density-functional theory with norm-conserving pseudopotentials and a plane wave basis. Calculations were performed in simple cubic supercells using... (Read more)
- 29. Phys. Rev. B 74, 121201 (2006) , “Prediction of the anomalous fluorine-silicon interstitial pair diffusion in crystalline silicon”, Scott A. Harrison, Thomas F. Edgar, and Gyeong S. HwangWe propose a diffusion pathway for a fluorine-silicon interstitial pair (F-Sii) in silicon based on extensive first-principles density functional calculations. We find the F-Sii pair to be most stable in the singly positive charge state under intrinsic conditions and can exist... (Read more)
- 30. Phys. Rev. B 74, 113301 (2006) , “Reactions of excess hydrogen at a Si(111) surface with H termination: First-principles calculations”, L. Tsetseris, S. T. PantelidesHydrogen reactions with silicon substrates is an established technique for the study and control of surface morphology. Here, we report the results of first-principles calculations on the trapping and depassivation reactions involving excess hydrogen (x-H) at a fully H-passivated Si(111) surface. We find that x-H atoms can depassivate Si-H bonds with a small barrier of 0.8 eV, or they can get trapped in very stable configurations that comprise of a dihydride and a vicinal Si-H bond. Desorption of H2 molecules from these complexes has an activation energy of 1.68 eV, which can account for pertinent experimental data. We discuss also the effect of strain on the possibility of altering the x-H surface profile. (Read more)
- 31. Phys. Rev. B 74, 045217 (2006) , “Vacancy clustering and diffusion in silicon: Kinetic lattice Monte Carlo simulations”, Benjamin P. Haley, Keith M. Beardmore, and Niels Grønbech-JensenDiffusion and clustering of lattice vacancies in silicon as a function of temperature, concentration, and interaction range are investigated by kinetic lattice Monte Carlo simulations. It is found that higher temperatures lead to larger clusters with shorter lifetimes on average, which grow by... (Read more)
- 32. Phys. Rev. B 74, 035205 (2006) , “Mechanisms of arsenic clustering in silicon”, F. F. Komarov, O. I. Velichko, V. A. Dobrushkin, and A. M. MironovA model of arsenic clustering in silicon is proposed and analyzed. The main feature of the proposed model is the assumption that negatively charged arsenic complexes play a dominant role in the clustering process. To confirm this assumption, electron density and concentration of impurity atoms... (Read more)
- 33. Phys. Rev. B 74, 035202 (2006) , “Computation of the Stark effect in P impurity states in silicon”, A. Debernardi, A. Baldereschi, and M. FanciulliWe compute within the effective-mass theory and without adjustable parameters the Stark effect for shallow P donors in Si with anisotropic band structure. Valley-orbit coupling is taken into account in a nonperturbative way and scattering effects of the impurity core are included to properly... (Read more)
- 34. Phys. Rev. B 73, 245210 (2006) , “First-principles investigation of a bistable boron-oxygen interstitial pair in Si”, A. Carvalho, R. Jones, M. Sanati, S. K. Estreicher, J. Coutinho, and P. R. BriddonLocal density functional calculations are used to predict and compare the properties of the two distinct interstitial boron-interstitial oxygen (BiOi) complexes recently reported in the literature. The electronic and free energies, as well as the small... (Read more)
- 35. Phys. Rev. B 73, 245203 (2006) , “Diffusion mechanisms for silicon di-interstitials”, Yaojun A. Du, Richard G. Hennig, and John W. WilkinsTight-binding molecular dynamics and density-functional simulations on silicon seeded with a di-interstitial reveal its detailed diffusion mechanisms. The lowest-energy di-interstitial performs a translation/rotation diffusion-step with a barrier of 0.3 eV and a prefactor of 11 THz followed by a... (Read more)
- 36. Phys. Rev. B 73, 073302 (2006) , “Origin of Pb1 center at SiO2/Si(100) interface: First-principles calculations”, K. Kato, T. Yamasaki, T. UdaBased on first-principles calculations, we studied the generation behavior of Pb centers at SiO2/Si interfaces, especially for Pb1 centers, under oxidation of Si(100) surfaces. Pb1 centers were found to be formed... (Read more)
- 37. Phys. Rev. Lett. 97, 256602 (2006) , “Bistability-Mediated Carrier Recombination at Light-Induced Boron-Oxygen Complexes in Silicon”, Mao-Hua Du, Howard M. Branz, Richard S. Crandall, and S. B. ZhangA first-principles study of the BO2 complex in B-doped Czochralski Si reveals a defect-bistability-mediated carrier recombination mechanism, which contrasts with the standard fixed-level Shockley-Read-Hall model of recombination. An O2 dimer distant from B causes only weak... (Read more)
- 38. Phys. Rev. Lett. 97, 255902 (2006) , “Atomistic Mechanism of Boron Diffusion in Silicon”, Davide De Salvador, Enrico Napolitani, Salvatore Mirabella, Gabriele Bisognin, Giuliana Impellizzeri, Alberto Carnera, and Francesco PrioloB diffuses in crystalline Si by reacting with a Si self-interstitial (I) with a frequency g and so forming a fast migrating BI complex that can migrate for an average length λ. We experimentally demonstrate that both g and λ strongly depend on the free hole... (Read more)
- 39. Phys. Rev. Lett. 97, 135901 (2006) , “Vacancy-Assisted Diffusion in Silicon: A Three-Temperature-Regime Model”, Damien Caliste and Pascal PochetIn this Letter we report kinetic lattice Monte Carlo simulations of vacancy-assisted diffusion in silicon. We show that the observed temperature dependence for vacancy migration energy is explained by the existence of three diffusion regimes for divacancies. This characteristic has been rationalized... (Read more)
- 40. Phys. Rev. Lett. 97, 116101 (2006) , “Oxygen Migration, Agglomeration, and Trapping: Key Factors for the Morphology of the Si-SiO2 Interface”, L. Tsetseris and S. T. PantelidesThe measured activation energies for oxide growth rates at the initial and late stages of oxidation of Si are 2 and 1.2 eV, respectively. These values imply that oxidation can proceed at temperatures much smaller than the 800 °C normally used to obtain devices with exceptionally smooth... (Read more)
- 41. Phys. Rev. Lett. 97, 016102 (2006) , “Scaling and Universality of Roughening in Thermal Oxidation of Si(001)”, Hiroo Omi, Hiroyuki Kageshima, and Masashi UematsuBy analyzing atomic force microscopy images, we derive a continuum equation that quantitatively explains the roughening at the Si(001)-SiO2 interface during thermal oxidation at the temperature at 1200 °C in an Ar atmosphere containing a small fraction of O2. We also show... (Read more)
- 42. Microelectron. Reliability 45, 71 (2005) , “A comprehensive model of PMOS NBTI degradation ”,Negative bias temperature instability has become an important reliability concern for ultra-scaled Silicon IC technology with significant implications for both analog and digital circuit design. In this paper, we construct a comprehensive model for NBTI phenomena within the framework of the standard reaction–diffusion model. We demonstrate how to solve the reaction–diffusion equations in a way that emphasizes the physical aspects of the degradation process and allows easy generalization of the existing work. We also augment this basic reaction–diffusion model by including the temperature and field-dependence of the NBTI phenomena so that reliability projections can be made under arbitrary circuit operating conditions. (Read more)
- 43. Phys. Rev. B 72, 045219 (2005) , “Fluorine in Si: Native-defect complexes and the supression of impurity diffusion”, Giorgia M. Lopez, Vincenzo Fiorentini, Giuliana Impellizzeri, Salvatore Mirabella, Enrico NapolitaniThe transient enhanced diffusion of acceptor impurities severely affects the realization of ultrahigh doping regions in miniaturized Si-based devices. Fluorine codoping has been found to suppress this transient diffusion, but the mechanism underlying this effect is not understood. It has been proposed that fluorine-impurity or fluorine–native-defect interactions may be responsible. Here we clarify this mechanism combining first-principles theoretical studies of fluorine in Si and purposely designed experiments on Si structures containing boron and fluorine. The central interaction mechanism is the preferential binding of fluorine to Si-vacancy dangling bonds and the consequent formation of vacancy-fluorine complexes. The latter effectively act as traps for the excess self-interstitials that would normally cause boron transient enhanced diffusion. Instead, fluorine-boron interactions are marginal and do not play any significant role. Our results are also consistent with other observations such as native-defect trapping and bubble formation. (Read more)
- 44. Phys. Rev. B 71, 245203 (2005) , “Electrical Activity of Er and Er-O Centers in Silicon”, D. Prezzi, T. A. G. Eberlein, R. Jones, J. S. Filhol, J. Coutindo, M. J. Shaw, P. R. Briddon.Spin-polarized density functional calculations are carried out on Er and Er-oxygen defects in crystalline Si. We find that the interstitial site is favored but the diffusion barrier of Eri is only 1.9 eV, and inevitably Eri forms complexes with impurities and... (Read more)
- 45. Phys. Rev. Lett. 93, 245901 (2004) , “Ab Initio Calculations to Model Anomalous Fluorine Behavior”, Milan Diebel, Scott T. Dunhammplanted fluorine is observed to behave unusually in silicon, manifesting apparent uphill diffusion and reducing diffusion and enhancing activation of boron. In order to investigate fluorine behavior, we calculate the energy of fluorine defect structures in the framework of density functional theory. In addition to identifying the ground-state configuration and diffusion migration barrier of a single fluorine atom in silicon, a set of energetically favorable fluorine defect structures were found (FnVm). The decoration of vacancies and dangling silicon bonds by fluorine suggests that fluorine accumulates in vacancy-rich regions, which explains the fluorine redistribution behavior reported experimentally. (Read more)
- 46. Phys. Rev. Lett. 93, 086102 (2004) , “Reaction of the Oxygen Molecule at the Si(100)–SiO2 Interface During Silicon Oxidation”, Angelo Bongiorno and Alfredo PasquarelloUsing constrained ab initio molecular dynamics, we investigate the reaction of the O2 molecule at the Si(100)SiO2 interface during Si oxidation. The reaction proceeds sequentially through the incorporation of the O2 molecule in a Si-Si bond and the... (Read more)
- 47. J. Appl. Phys. 94, 1 (2003) , “Negative bias temperature instability: Road to cross in deep submicron silicon semiconductor manufacturing”,We present an overview of negative bias temperature instability (NBTI) commonly observed in p-channel metaloxidesemiconductor field-effect transistors when stressed with negative gate voltages at elevated temperatures. We discuss the results of such stress on device and circuit... (Read more)
- 48. Appl. Phys. Lett. 81, 1839 (2002) , “Dual behavior of H+ at Si–SiO2 interfaces: Mobility versus trapping”, S. N. Rashkeev, D. M. Fleetwood, R. D. Schrimpf, S. T. PantelidesWe report first-principles calculations showing that protons in the vicinity of a SiSiO2 interface can behave in two different ways. At an abrupt interface without suboxide bonds (SiSi bonds at the oxide side of the interface) H+ does not become trapped but migrates... (Read more)
- 49. Appl. Phys. Lett. 81, 1818 (2002) , “Interface structures generated by negative-bias temperature instability in Si/SiO2 and Si/SiOxNy interfaces”, J. Ushio, T. Maruizumi, K. Kushida-AbdelghafarWe used a density functional method to investigate the mechanism of negative-bias temperature instability (NBTI) and resultant structural changes of Si/SiO2 and Si/SiOxNy interfaces. The reaction energies for the water- and hydrogen-originated... (Read more)
- 50. J. Appl. Phys. 91, 8919-8941 (2002) , “Transient Enhanced Diffusion of Boron in Si”, S. C. Jain, W. Schoenmaker, R. Lindsay, P. A. Stolk, S. Decoutere, M. Willander, H. E. Maes.On annealing a boron implanted Si sample at ~800 °C, boron in the tail of the implanted profile diffuses very fast, faster than the normal thermal diffusion by a factor 100 or more. After annealing for a sufficiently long time, the enhanced diffusion saturates. The enhanced diffusion is... (Read more)
- 51. Phys. Rev. Lett. 88, 205502 (2002) , “Metastability of Amorphous Silicon from Silicon Network Rebonding”, R. Biswas, B. C. Pan, and Y. Y. YeWe propose a network rebonding model for light-induced metastability in amorphous silicon, involving bonding rearrangements of silicon and hydrogen atoms. Nonradiative recombination breaks weak silicon bonds and generates dangling bond–floating bond pairs, with very low activation energies. The... (Read more)
- 52. Appl. Phys. Lett. 78, 1571 (2001) , “Hydrogen Passivation and Activation of Oxygen Complexes in Silicon”, S. N. Rashkeev, M. Di Ventra, and S. T. PantelidesWe report first-principles calculations in terms of which we describe the role of hydrogen in passivating or activating oxygen complexes in Si. In particular we find that attaching H to a pre-existing oxygen cluster can change the electric activity of the cluster. Furthermore, the addition of a... (Read more)
- 53. J. Appl. Phys. 89, 5997-6001 (2001) , “Oxygen Recoil Implant from SiO2 Layers into Single-Crystalline Silicon”, G. Wang, Y. Chen, D. Li, S. Oak, G. Srivastav, S. Banerjee, A. Tasch, P. Merrill, R. Bleiler.It is important to understand the distribution of recoil-implanted atoms and the impact on device performance when ion implantation is performed at a high dose through surface materials into single crystalline silicon. For example, in ultralarge scale integration impurity ions are often implanted... (Read more)
- 54. J. Phys.: Condens. Matter 13, L1-L7 (2001) , “Identification of the Tetra-Interstitial in Silicon”, B. J. Coomer, J. P. Goss, R. Jones, S. Öberg, P. R. Briddon.First-principles computational methods are employed to investigate the structural, vibrational, optical and electronic properties of the self-interstitial aggregate, I4 in silicon. We find the defect to be electrically active and identify it with the B3 EPR centre. We... (Read more)
- 55. Phys. Rev. Lett. 87, 235501 (2001) , “Thermal Double Donors and Quantum Dots”, J. Coutinho, R. Jones, L. I. Murin, V. P. Markevich, J. L. Lindström, S. Öberg, P. R. Briddon.Combined local mode spectroscopy and ab initio modeling are used to demonstrate for the first time that oxygen atoms in thermal double donors (TDD) in Si are in close proximity. The observed vibrational modes in 16O, 18O, and mixed isotopic samples are consistent with a model... (Read more)
- 56. Phys. Rev. Lett. 87, 165506 (2001) , “Defect Generation by Hydrogen at the Si-SiO2 Interfaces”, S. N. Rashkeev, D. M. Fleetwood, R. D. Schrimpf, and S. T. PantelidesHydrogen is known to passivate Si dangling bonds at the Si-SiO 2 interface, but the subsequent arrival of H + at the interface causes depassivation of Si-H bonds. Here we report first-principles density functional calculations, showing that, contrary to conventional... (Read more)
- 57. J. Phys.: Condens. Matter 12, 10029-10037 (2000) , “New physics ofthe 30° partial dislocation in silicon revealed through ab initio calculation”, G. Csányi, T. D. Engeness, S. Ismail-Beigi, T. A. Arias.On the basis of ab initio calculation, we propose a new structure for the fundamental excitation of the reconstructed 30° partial dislocation in silicon. This soliton has a rare structure involving a fivefold-coordinated atom near the dislocation core. The unique electronic structure... (Read more)
- 58. Phys. Rev. B 61, 8393-8403 (2000) , “Dissociation Kinetics of Hydrogen-Passivated Pb Defects at the (111)Si/SiO2 Interface”, A. Stesmans.An electron-spin-resonance study has been carried out, both isothermally and isochronically, of the recovery under vacuum annealing from the hydrogen passivated state (symbolized as HPb) of paramagnetic Pb centers (Si3?Si•) at the (111)Si/SiO2... (Read more)
- 59. Phys. Rev. B 61, 12939 (2000) , “Dimer of Substitutional Carbon in Silicon Studied by EPR and ab initio Methods”, J. R. Byberg, B. Bech Nielsen, M. Fanciulli, S. K. Estreicher, P. A. Fedders.An EPR signal observed in carbon-doped float-zone silicon after irradiation with 2-MeV electrons at room temperature has been investigated. It represents a defect with S=1/2, an apparently isotropic g factor (=2.0030), and a complicated hyperfine structure from 29Si nuclei in five shells... (Read more)
- 60. Phys. Rev. Lett. 85, 2773-2776 (2000) , “Dangling Bond Defects at Si-SiO2 Interfaces: Atomic Structure of the Pb1 Center”, A. Stirling, A. Pasquarello, J.-C. Charlier, R. CarUsing a first-principles approach, we characterize dangling bond defects at Si-SiO2 interfaces by calculating hyperfine parameters for several relaxed structures. Interface models, in which defect Si atoms remain close to crystalline sites of the substrate upon relaxation, successfully... (Read more)
- 61. Phys. Rev. Lett. 85, 2324-2327 (2000) , “Fast Diffusion of H and Creation of Dangling Bonds in Hydrogenated Amorphous Silicon Studied by in situ ESR”, U. K. Das, T. Yasuda, and S. YamasakiThe interaction of atomic hydrogen with a-Si:H films was studied by means of in situ ESR during H plasma treatment. H diffuses into the a-Si:H film and creates additional Si dangling bonds (∼1013 cm -2). We observed a high diffusion coefficient (>10-10  cm... (Read more)
- 62. Phys. Rev. Lett. 83, 372 (1999) , “Hydrogen Electrochemistry and Stress-Induced Leakage Current in Silica”, Peter E. Blöchl and James H. StathisHydrogen-related defects in oxygen-deficient silica, representing the material of a thermal gate oxide, are analyzed using first-principles calculations. Energetics and charge-state levels of oxygen vacancies, hydrogen, and their complexes in the silica framework are mapped out. The neutral hydrogen... (Read more)
- 63. phys. stat. sol. (b) 210, 13 (1999) , “Neutral Vacancies in Group-IV Semiconductors”, A. Zywietz, J. Furthmüller, F. BechstedtAb initio plane-wave-supercell calculations are performed for the neutral monovacancies in silicon, silicon carbide and diamond using ultrasoft non-normconserving Vanderbilt pseudopotentials. We study the structure, the energetics and the single-particle energy spectrum. The local symmetry, the... (Read more)
- 64. Nature 396, 58-60 (1998) , “Interface structure between silicon and its oxide by first-principles molecular dynamics”, A. Pasquarello, M. S. Hybertsen, R. CarThe requirement for increasingly thin (<50 Ã…) insulating oxide layers in silicon-based electronic devices highlights the importance of characterizing the Si–SiO2 interface structure at the atomic scale. Such a characterization relies to a large extent on an understanding of the atomic-scale mechanisms that govern the oxidation process. The widely used Deal–Grove model invokes a two-step process in which oxygen first diffuses through the amorphous oxide network before attacking the silicon substrate, resulting in the formation of new oxide at the buried interface1. But it remains unclear how such a process can yield the observed near-perfect interface2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12. Here we use first-principles molecular dynamics13, 14, 15 to generate a model interface structure by simulating the oxidation of three silicon layers. The resulting structure reveals an unexpected excess of silicon atoms at the interface, yet shows no bonding defects. Changes in the bonding network near the interface occur during the simulation via transient exchange events wherein oxygen atoms are momentarily bonded to three silicon atoms — this mechanism enables the interface to evolve without leaving dangling bonds. (Read more)
- 65. Phys. Rev. B 58, 9845 (1998) , “Theory of Carbon-Carbon Pairs in Silicon”, R. B. Capaz, A. Dal Pino, Jr., J. D. Joannopoulos.Interstitial-substitutional carbon pairs (CiCs) in silicon display interesting metastable behavior associated with two different structural configurations. In this work, we perform extensive ab initio calculations on this system. Our results show the following. (i) The... (Read more)
- 66. phys. stat. sol. (b) 210, 13 (1998) , “Neutral Vacancies in Group-IV Semiconductors”, A. Zywietz, J. Furthmüller, F. BechstedtAb initio plane-wave-supercell calculations are performed for the neutral monovacancies in silicon, silicon carbide and diamond using ultrasoft non-normconserving Vanderbilt pseudopotentials. We study the structure, the energetics and the single-particle energy spectrum. The local symmetry, the... (Read more)
- 67. Phys. Rev. B 55, 2188-2194 (1997) , “Dynamic Properties of Interstitial Carbon and Carbon-Carbon Pair Defects in Silicon”, P. Leary, R. Jones, S. Öberg, V. J. B. Torres.Interstitial carbon, Ci, defects in Si exhibit a number of unexplained features. The Ci defect in the neutral charge state gives rise to two almost degenerate vibrational modes at 920 and 931 cm-1 whose 2:1 absorption intensity ratio naturally suggests a trigonal... (Read more)
- 68. Phys. Rev. B 47, 3620-3625 (1993) , “{H,B}, {H,C}, and {H,Si} pairs in silicon and germanium”, Dj. M. Maric, P. F. Meier, S. K. EstreicherThe interactions between interstitial H and substitutional B, C, and Si in crystalline silicon and germanium are studied in molecular clusters at the ab initio Hartree-Fock level with large basis sets. The energetics, electronic structures, and relative stabilities of these pairs are determined. Our... (Read more)
- 69. Phys. Rev. B 46, 12335 (1992) , “Microscopic mechanism of atomic diffusion in Si under pressure ”, Osamu Sugino and Atsushi OshiyamaWe have performed the first-principles total-energy calculations on the atomic diffusion of group-V impurities in Si, and have revealed the pressure effect on the activation energy of the diffusion. For the vacancy mechanism, the activation energies for P, As, and Sb decrease with pressure. For the... (Read more)
- 70. Phys. Rev. B 39, 10791-10808 (1989) , “Theory of hydrogen diffusion and reactions in crystalline silicon”, Chris G. Van de Walle, P. J. H. Denteneer, Y. Bar-Yam, and S. T. PantelidesThe behavior of hydrogen in crystalline silicon is examined with state-of-the-art theoretical techniques, based on the pseudopotential-density-functional method in a supercell geometry. Stable sites, migration paths, and barriers for different charge states are explored and displayed in total-energy... (Read more)
- 71. Phys. Rev. B 38, 9674-9685 (1988) , “Hyperfine interactions in cluster models of the Pb defect center”, M. Cook, C. T. WhiteHyperfine interactions in the Pb center (denoted schematically as Si3?Si?) at the Si(111)/SiO2 interface have been studied with use of spin-polarized self-consistent multiple-scattering X? calculations on Si22H21/Si6O18... (Read more)
- 72. Phys. Rev. B 36, 9638-9648 (1987) , “Theory of the Pb center at the <111> Si/SiO2 interface”, A. H. EdwardsWe present a series of semiempirical calculations on threefold-coordinated silicon at the ?111? Si/SiO2 interface. These were performed on finite clusters of atoms with use of hydrogen terminators in an unrestricted Hartree-Fock formalism wherein we include lattice relaxations. We have... (Read more)
- 73. J. Appl. Phys. 59, 3255-3266 (1986) , “Thermodynamic and Kinetic Considerations on the Equilibrium Shape for Thermally Induced Microdefects in Czochralski Silicon”, W. A. Tiller, S. Hahn, F. A. Ponce.Using thermodynamic and kinetic considerations, we explain the quasiequilibrium, morphological, and structural characteristics of thermally induced oxide precipitates in Czochralski silicon. A model based upon the formation of Frenkel defects at the silicon/silica interface is used to explain the... (Read more)
- 74. Phys. Rev. B 34, 3610-3619 (1986) , “Dipolar interactions between dangling bonds at the (111) Si-SiO2 interface”, K. L. Brower, T. J. HeadleyIn this paper a computational model is developed which allows one to calculate the contribution to the Zeeman linewidth arising from magnetic dipole-dipole interactions between unpaired electrons in the dilute limit, which in our specific application correspond to dangling bonds (Pb... (Read more)
- 75. J. Appl. Phys. 54, 179-183 (1983) , “The Mechanism of the Enhancement of Divacancy Production by Oxygen During Electron Irradiation of Silicon. II. Computer Modeling”, G. S. Oehrlein, I. Krafcsik, J. L. Lindström, A. E. Jaworowski, and J. W. CorbettNumerical tests of possible models for the oxygen dependence of the divacancy introduction rate in silicon electron irradiated at room temperature were performed on a computer. Only the model in which oxygen traps Si self-interstitials can reproduce all the experimental data. Our modeling results... (Read more)
- 76. Solid State Physics 5, 258-319 (1957) , Academic Press, New York (Edited by F. Seitz, D. Turnbull) , “Shallow Impurity States in Silicon and Germanium”, W. KohnI. Introduction (p.258): II. Emprical Properties (p.261): 1. Energy Levels (p.261), a. Ionization Energies, b. Spectra of Excited States, 2. Spin Resonance (p.266), a. Electron Spin Resonance, b. Double Resonance, 3. Static Magnetic Susceptibility (p.271), III. Structure of Donor States (p.271): 4. Conduction Bands of Silicon and Germanium (p.271), a. Silicon, b. Germanium, 5. Effective Mass Theory of Donor States (p.274), a. Single Band Minimum at k=0, b. Several Conduction Band Minima, c. Matrix Elements for Radiative Transitions, 6. Numerical Results and Comparison with Experiments (p.285), a. Energy Levels, b. Wave Functions, 7. Corrections to the Effective Mass Formalism (p.289), a. General Considerations, b. Corrected Wave Functions, c. Comparison with Experiment, IV. Structure of Acceptor States (p.297): 8. Valence Bands of Silicon and Germanium (p.297), a. Silicon, b. Germanium, 9. Effective Mass Equations for Acceptor States (p.300), 10. Approximate Solutions and Comparison with Experiment (p.301) a. Germanium b. Silicon V.Effects of Strains and of Static Electric and Magnetic Fields (p.306): 11. Strains (p.306) a. Donor States, b. Acceptor States, 12. Stark Effect (p.311)
- 77. Phys. Rev. 98, 915 (1955) , “Theory of Donor States in Silicon”, W. Kohn, J. M. Luttinger.By using the recently measured effective masses for n-type Si, m1=0.98 m and m2=0.19 m, approximate solutions of the resulting effective mass Schroedinger equation are obtained. The accuracy of the solutions was tested in the limiting cases where... (Read more)
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