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- 1. Phys. Rev. B 75, 075420 (2007) , “Ab initio study of hydrogen interaction with pure and nitrogen-doped carbon nanotubes”, Zhiyong Zhang and Kyeongjae ChoDetailed studies of mechanisms for hydrogen dissociative adsorption and diffusion on pure and nitrogen-doped (8, 0) carbon nanotubes are carried out using the first-principles density functional theory method. (1) For pure carbon nanotubes, we have identified the energetically most favorable... (Read more)
- 2. Phys. Rev. B 75, 073203 (2007) , “Diffusion mechanisms of native point defects in rutile TiO2: Ab initio total-energy calculations”, Hakim Iddir, Serdar Öüt, Peter Zapol, and Nigel D. BrowningThe structural energetics and diffusion mechanisms of the two most important point defects in rutile TiO2, the oxygen vacancy (VO) and the titanium interstitial (TiI), are examined using the ab initio pseudopotential total-energy method. The two... (Read more)
- 3. Physica B 401, 250 (2007) , Elsevier , “Doubly charged state of EL2 defect in MOCVD-grown GaAs ”, Nazir A. Naz, Umar S. Qurashi, Abdul Majid and M. Zafar IqbalEL2 is the ubiquitous native defect in crystalline GaAs grown by a variety of different techniques. It has been proposed to be a doubly charged deep-level center with two states having distinct energy levels in the band gap. While the singly charged state has been the subject of many experimental studies and is, therefore, well established, the doubly charged state has only been occasionally alluded to in the literature. This paper provides evidence for a dominant inadvertent deep level in p-type GaAs most likely to be the doubly charged state of the EL2 center. Deep-level transient spectroscopy (DLTS) has been applied to characterize epitaxial layers of p-type GaAs grown on p+ GaAs substrates by low-pressure metal organic chemical vapor deposition (LP-MOCVD). A pronounced peak is observed in the majority carrier (hole) emission deep-level spectra. Thermal emission rate of holes from the corresponding deep level is found to exhibit a strong electric field dependence, showing an increase of more than two orders of magnitude with an increase of the electric field by a factor of~2. The thermal activation energy for this level is found to vary from 0.29 to 0.61 eV as the electric field is varied from 2.8×105 to 1.4×105 V/cm. Direct pulse-filling measurements point to a temperature-dependent behavior of the hole capture cross section of this level. We identify this inadvertent deep-level defect, commonly observed in p-type AsGa grown by a variety of different methods, with the doubly charged state of the well-known AsGa antisite related defect, EL2. (Read more)
- 4. Appl. Phys. Lett. 89, 122112 (2006) , “Interface states for HfO2/Si structure observed by x-ray photoelectron spectroscopy measurements under bias”, Osamu Maida, Ken-ichi Fukayama, Masao Takahashi, Hikaru Kobayashi, Young-Bae Kim, Hyun-Chul Kim, and Duck-Kyun ChoiA 1.0 nm silicon nitride (SiN) layer can prevent reaction between HfO2 and Si completely. In this case, the interface state spectra obtained from x-ray photoelectron spectroscopy measurements under bias have two peaks above and below the midgap, attributable to Si dangling bonds... (Read more)
- 5. Appl. Phys. Lett. 89, 082908 (2006) , “Negative oxygen vacancies in HfO2 as charge traps in high-k stacks”, J. L. Gavartin, D. Muñoz Ramo, A. L. Shluger, G. Bersuker, and B. H. LeeThe optical excitation and thermal ionization energies of oxygen vacancies in m-HfO2 are calculated using a non-local density functional theory with atomic basis sets and periodic supercell. The thermal ionization energies of negatively charged V and... (Read more)
- 6. J. Appl. Phys. 99, 013515 (2006) , “Defects and electrical behavior in 1 MeV Si+-ion-irradiated 4H–SiC Schottky diodes”, F. Roccaforte, S. Libertino, V. Raineri, A. Ruggiero, V. Massimino, and L. CalcagnoIn this paper, the formation and evolution of defects induced by ion irradiation with 1 MeV Si+ ions in Ni2Si/4HSiC Schottky diodes were studied and correlated with the electrical properties of the contacts. The current-voltage characteristics of the contacts... (Read more)
- 7. J. Appl. Phys. 99, 011101 (2006) , “Degradation of hexagonal silicon-carbide-based bipolar devices”, M. Skowronski and S. HaOnly a few years ago, an account of degradation of silicon carbide high-voltage p-i-n diodes was presented at the European Conference on Silicon Carbide and Related Compounds (Kloster Banz, Germany, 2000). This report was followed by the intense effort of multiple groups... (Read more)
- 8. 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)
- 9. Phys. Rev. B 74, 174101 (2006) , “First-principles study of the intrinsic defects in PbFCl”, Bo Liu, Zeming Qi, and Chaoshu ShiFirst-principles pseudopotential calculations have been performed to investigate intrinsic defects including vacancies, interstitials, antisite defects, as well as Schottky and Frenkel defects in PbFCl crystals. For the isolated vacancies and interstitials, their formation energies are critically... (Read more)
- 10. Phys. Rev. B 74, 165404 (2006) , “Density functional study of gold atoms and clusters on a graphite (0001) surface with defects”, Jaakko Akola and Hannu HäkkinenAdsorption of gold atoms and clusters (N=6) on a graphite (0001) surface with defects has been studied using density functional theory. In addition to perfect graphite (0001), three types of surface defects have been considered: a surface vacancy (hole), a pyridinelike defect comprising three... (Read more)
- 11. Phys. Rev. B 73, 033204 (2006) , “Electrical characterization of metastable carbon clusters in SiC: A theoretical study”, A. Gali, N. T. Son, E. JanznFirst-principles calculations carried out in 3C- and 4H-SiC show that small metastable carbon clusters can be created in irradiated SiC. The metastable carbon clusters possess occupation levels in the p-type as well as in the n-type 4H-SiC. Depending on the... (Read more)
- 12. Phys. Rev. Lett. 97, 226401 (2006) , “Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)”, Magnus Hedström, Arno Schindlmayr, Günther Schwarz, and Matthias SchefflerWe propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at... (Read more)
- 13. Appl. Phys. Lett. 87, 062105 (2005) , “Negative-U property of oxygen vacancy in cubic HfO2”, Y. P. Feng, A. T. L. Lim, M. F. LiOxygen vacancy in cubic HfO2 was investigated using first-principles calculation based on density functional theory and generalized gradient approximation. Five different charge states (V++, V+, V0, V, and... (Read more)
- 14. J. Appl. Phys. 98, 053707 (2005) , “An asymmetry of conduction mechanisms and charge trapping in thin high-k HfxTiySizO films”, A. Paskaleva, A. J. Bauer, M. LembergerThe electrical behavior of high-permittivity (high-k) hafnium titanium silicate (HfxTiySizO) layers with different Hf:Ti ratios in the films is investigated. The films were deposited by metal-organic chemical-vapor deposition using a... (Read more)
- 15. 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)
- 16. J. Vac. Sci. Technol. B 22, 120-125 (2004) , “Properties of Fe-doped semi-insulating GaN structures”, A. Y. Polyakov, N. B. Smirnov, A. V. Govorkov, S. J. PeartonThe properties of semi-insulating GaN films with the lower part of the film doped with Fe are reported. The 300 K sheet resistivity of the films was 2×1010 /square with an activation energy of the dark conductivity of 0.5 eV. The Fermi level is also pinned at... (Read more)
- 17. 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)
- 18. Appl. Phys. Lett. 82, 269 (2003) , “Relationship between interfacial nitrogen concentration and activation energies of fixed-charge trapping and interface state generation under bias-temperature stress condition”,The influence of nitrogen concentration at a nitrided oxide/silicon interface on the activation energies of both near-interface fixed-charge trapping and interface state generation caused by negative bias temperature instability stress has been studied quantitatively. It is observed that the charge... (Read more)
- 19. 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)
- 20. Phys. Rev. B 66, 161202(R) (2002) , “Phosphorus and sulphur doping of diamond”, L. G. Wang and Alex ZungerPrevious calculations on n-type doping of diamond by P and S predicted that S has a shallower level and a higher solubility than P. Our first-principles calculations show that the opposite is true: Phosphorus impurity in diamond gives rise to a shallower donor level, and has a higher bulk solid... (Read more)
- 21. Physica B 308, 816 (2001) , Elsevier Science , “Rhodium-related deep levels in n-type MOCVD GaAs ”, M. Zafar Iqbal, A. Majid, S. Haidar Khan, Akbar Ali, Nasim Zafar, A. Dadgar and D. BimbergPreliminary results on the study of deep levels associated with 4d-transition metal, rhodium, in crystalline GaAs grown by metal-organic chemical vapour deposition (MOCVD) technique are reported for the first time. Deep level transient spectroscopy on n-type GaAs doped in situ with Rh during MOCVD growth reveals a broad majority carrier emission peak. The peak corresponds to a band of deep levels extending over the energy range 0.57–0.65 eV below the conduction band edge with lower-energy states having lower electron capture cross-sections. The deep levels show a pronounced dependence of electron emission rate on the junction electric field. Minority carrier (hole) emission spectra at zero bias show a pronounced Rh-related deep-level peak with a low-temperature shoulder. The dominant level in the lower half-gap is found to have a position Ev+0.44 eV, with a field-dependent emission rate signature. (Read more)
- 22. Mater. Res. Soc. Symp. Proc. 573, 107 (1999) , “ELECTRICAL AND OPTICAL STUDY OF CHARGE TRAPS AT PASSIVATED GaAs SURFACES”, Y. Mochizuki
- 23. J. Non-Cryst. Solids 239, 16-48 (1998) , “Optically active oxygen-deficiency-related centers in amorphous silicon dioxide”, Linards SkujaThe spectroscopic properties, structure and interconversions of optically active oxygen-deficiency-related point defects in vitreous silica are reviewed. These defects, the E′-centers (oxygen vacancies with a trapped hole or 3-fold-coordinated silicons), different variants of diamagnetic... (Read more)GeO2 SiO2| EPR PL gamma-irradiation optical-spectroscopy| 0.5-1.0eV 1.0eV~ 1H 2.0eV~ 3.0eV~ 4.0eV~ 5.0eV~(larger) Chlorine E' E'-alpha E'-betha E'-delta E'-gamma Germanium H(I) H(II) Hydrogen ODC ODC(I) ODC(II) OHC Oxygen POR Silicon amorphous dangling-bond dielectric interstitial pair(=2) surface triplet vacancy | last update: Takahide Umeda
- 24. Appl. Phys. Lett. 59, 3165 (1991) , “Hydrogen diffusivities below room temperature in silicon evaluated from the photoinduced dissociation of hydrogen–carbon complexes”, Yoichi Kamiura, Minoru Yoneta, and Fumio HashimotoWe have evaluated hydrogen and deuterium diffusivities in silicon below room temperature (220–270 K) by analyzing the kinetics of photoinduced dissociation of a chemical etching introduced hydrogen (deuterium)–carbon complex. Under sufficiently strong illumination, the annihilation rate... (Read more)
- 25. Phys. Rev. B 43, 6569 (1991) , “Optically detected magnetic resonance of dislocations in silicon”, V. Kveder, P. Omling, H. G. Grimmeiss, Yu. A. OsipyanThe observation of optically detected magnetic resonance (ODMR) signals directly correlated with dislocations in silicon is reported. The ODMR signals are identified as resonances from free electrons, dangling bonds, and quasifree holes bound to a one-dimensional potential in straight dislocations.... (Read more)
- 26. Appl. Phys. Lett. 49, 348-350 (1986) , “Interface traps and Pb centers in oxidized (100) silicon wafers”, G. J. Gerardi, E. H. Poindexter, P. J. Caplan, N. M. JohnsonThe band-gap energy distribution of Pb centers on oxidized (100) Si wafers has been determined and compared with interface electrical trap density Dit. Two different Pb centers are observed on (100) Si: Pb0,... (Read more)
- 27. Solid State Commun. 57, 615-617 (1986) , “THE OPTICALLY DETECTED MAGNETIC RESONANCE OF DANGLING BONDS AT THE Si/SiO2 INTERFACE”, K. M. Lee, L. C. Kimerling, B. G. Bagley, W. E. QuinnThe optically detected magnetic resonance (ODMR) observation of dangling bonds at the Si/SiO2 interface (Pb centers) is reported in this Communication. A luminescence quenching signal is identified as arising from the Pb center through its axially symmetry g tensor along the <1 1 1#62;... (Read more)
- 28. Appl. Phys. Lett. 46, 787 (1985) , “Absence of oxygen diffusion during hydrogen passivation of shallow-acceptor impurities in single-crystal silicon”, N. M. Johnson and M. D. MoyerIt was recently proposed that hydrogen compensation of shallow-acceptor impurities in single-crystal silicon is due to the diffusion of both monatomic oxygen and hydrogen into silicon which combine at acceptor sites to form neutral acceptor-OH complexes. It is shown here that oxygen does not diffuse... (Read more)
- 29. J. Appl. Phys. 56, 2844-2849 (1984) , “Electronic traps and Pb centers at the Si/SiO2 interface: Band-gap energy distribution”, E. H. Poindexter, G. J. Gerardi, M. -E. Rueckel, P. J. Caplan, N. M. Johnson, D. K. BiegelsenEnergy distribution of Pb centers (·SiSi3) and electronic traps (Dit) at the Si/SiO2 interface in metal-oxide-silicon (MOS) structures was examined by electric-field-controlled electron paramagnetic resonance (EPR)... (Read more)
- 30. Physica B 116, 583-593 (1983) , “Investigations of well defined dislocations in silicon”, H. Alexander, C. Kisielowski-Kemmerich, E. R. WeberThe velocity v of dislocation half-loops introduced into swirl-free floating-zone grown undoped silicon has been measured at 420°C in the resolved shear stress range 30 <τ<300 MPa. Clearly impurity atoms interact with dislocations in this material. Using the starting value of v we found the two types of 60° dislocations, which are distinguished by the sequence of their partials, to have different velocities. Furtheron the velocity depends not only on τ, but also on the elastic strain of the lattice. In the second part the papers review EPR spectroscopy of plastically deformed silicon and collects new results on the activity of dislocations in this material as trapping / recombination centers (decay of photo-EPR, photoluminescence, EBIC microscopy and photoplastic effect). (Read more)
- 31. Phys. Rev. Lett. 48, 37 (1982) , “Optical Detection of Magnetic Resonance for a Deep-Level Defect in Silicon”, K. M. Lee, K. P. O'Donnell, J. Weber, B. C. Cavenett, and G. D. WatkinsOptical detection of magnetic resonance is reported for the 0.97-eV luminescence in neutron-irradiated silicon. The resonance is of an excited triplet (S=1) state of the defect, which is not the radiative state, known to be a singlet (S=0). The spectrum is unusual in that it is characteristic of a... (Read more)
- 32. phys. stat. sol. (a) 72, 701-713 (1982) , “On the Energy Spectrum of Dislocations in Silicon”, V. V. Kveder, Yu. A. Osipyan, W. Schrter, G. Zoth.Using deep level transient spectroscopy (DLTS) the defects introduced into silicon by plastic deformation are investigated with respect to their capture and emission characteristics. In agreement with what has been found by electron spin resonance (EPR), kind and density of the detected localized... (Read more)
- 33. phys. stat. sol. (a) 55, 251 (1979) , “Photo-EPR of Dislocations in Silicon”, R. Erdmann, H. Alexander.The dependence of the EPR spectrum of dislocations in deformed silicon on illumination with monochromatic light reveals the two EPR centers Si - K1 (S < 1/2) to be different ionization states of one and the same dislocation center. The energy level separating these ionization states lies near the... (Read more)
- 34. Phys. Rev. B 14, 4506 (1976) , “EPR study of neutron-irradiated silicon: A positive charge state of the <100> split di-interstitial”, Young-Hoon Lee, Nikolai N. Gerasimenko, and James W. CorbettThe Si-P6 spectrum shows an intrinsic tetragonal symmetry with the C2 axis along ?100? and distortion forces the principal axes of the g tensor to be displaced in the {100} plane. The g tensor previously identified by Jung and Newell was found to be due to the motionally averaged state... (Read more)
- 35. Phys. Rev. Lett. 36, 1329 (1976) , “EPR Observation of the Isolated Interstitial Carbon Atom in Silicon ”, G. D. Watkins and K. L. BrowerAn EPR spectrum, labeled Si-G12, is identified as arising from an isolated interstitial carbon atom in silicon. A ?100? C-Si interstitialcy model is suggested for the defect in which a silicon and carbon atom pair partially share single substitutional site. Because carbon is isoelectronic with... (Read more)
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