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- 1. Phys. Rev. B 75, 075304 (2007) , “Damage evolution in low-energy ion implanted silicon”, R. Karmouch, Y. Anahory, J.-F. Mercure, D. Bouilly, M. Chicoine, G. Bentoumi, R. Leonelli, Y. Q. Wang, and F. SchiettekatteThe annealing of damage generated by low-energy ion implantation in polycrystalline silicon (poly-Si) and amorphous silicon (a-Si) is compared. The rate of heat release between implantation temperature and 350–500 °C for Si implanted in both materials and for different ions implanted in... (Read more)
- 2. Phys. Rev. B 75, 024205 (2007) , “Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations”, Yunfeng Liang, Caetano R. Miranda, and Sandro ScandoloContrary to ordinary solids, which are normally known to harden by compression, the compressibility of SiO2 (silica) glass has a maximum at about 2–4 GPa and its mechanical strength shows a minimum around 10 GPa. At this pressure, the compression of silica glass undergoes a change... (Read more)
- 3. Appl. Phys. Lett. 89, 092120 (2006) , “Defect generation at SiO2/Si interfaces by low pressure chemical vapor deposition of silicon nitride”, Hao Jin, K. J. Weber, and P. J. SmithLow pressure chemical vapor deposition of Si3N4 on oxidized Si (111) surfaces causes a change in the properties of the dominant interface defect, the Pb center, observed by electron paramagnetic resonance. The change in the signature of the... (Read more)
- 4. 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)
- 5. J. Appl. Phys. 100, 033517 (2006) , “Sources of optical absorption between 5.7 and 5.9 eV in silica implanted with Si or O”, R. H. Magruder, III, A. Stesmans, K. Clémer, R. A. Weeks, and R. A. WellerTo determine if the only source of optical absorption between 5.8 and 5.9 eV is the E center (absorbing at 5.85 eV) two separate suites of type III silica samples were implanted, one with Si and one with O. Several ion energies were used for implantation to produce layers 600 and... (Read more)
- 6. 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)
- 7. 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)
- 8. 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)
- 9. Phys. Rev. B 74, 125203 (2006) , “Density functional theory of structural transformations of oxygen-deficient centers in amorphous silica during hole trapping: Structure and formation mechanism of the Egamma[prime]" align="middle"> center”, T. Uchino and T. YokoWe investigate the hole trapping process of a neutral oxygen vacancy in amorphous silicon dioxide (a-SiO2) using cluster calculations based on the density functional theory (DFT) method. We show that trapping a hole at a neutral oxygen vacancy leads to the formation of several... (Read more)
- 10. Phys. Rev. B 73, 235211 (2006) , “Ab initio calculations for the interconversion of optically active defects in amorphous silica”, M. M. G. Alemany and James R. ChelikowskyUsing ab initio calculations on clusters, we have identified a new reaction path between the dicoordinated silicon atom defect and the paramagnetic Egamma[prime]" align="middle"> center in amorphous silica. Under ionizing irradiation, the dicoordinated silicon atom... (Read more)
- 11. Phys. Rev. B 73, 014111 (2006) , “Structure of SiO2/4H-SiC interface probed by positron annihilation spectroscopy”, M. Maekawa, A. Kawasuso, M. Yoshikawa, A. Miyashita, R. Suzuki, T. OhdairaThe structure of the SiO2/4H-SiC interface produced by dry oxidation has been studied using positron annihilation spectroscopy using energy-variable slow positron beams. Based on the Doppler broadening shape and wing parameter (S-W) correlation, the interface layer was... (Read more)
- 12. Phys. Rev. Lett. 97, 135502 (2006) , “29Si Hyperfine Structure of the Eα Center in Amorphous Silicon Dioxide”, G. Buscarino, S. Agnello, and F. M. GelardiWe report a study by electron paramagnetic resonance on the Eα point defect in amorphous silicon dioxide (a-SiO2). Our experiments were performed on γ-ray irradiated oxygen-deficient materials and pointed out that the 29Si... (Read more)
- 13. Appl. Phys. Lett. 87, 261907 (2005) , “Verification of the O–Si–N complex in plasma-enhanced chemical vapor deposition silicon oxynitride films”, S. Naskar, S. D. Wolter, C. A. Bower, B. R. Stoner, J. T. GlassSilicon oxynitride films were deposited using a plasma-enhanced chemical vapor deposition process. The bond configurations of the constituent atoms in the deposited film were analyzed using x-ray photoelectron spectroscopy. Analysis of the Si 2p spectra showed the presence of... (Read more)
- 14. Appl. Phys. Lett. 80, 4753-4755 (2002) , “Characterization of S centers generated by thermal degradation in SiO2 on (100)Si”, A. Stesmans, B. Nouwen, D. Pierreux, and V. V. Afanas'evThe structural degradation of thermal SiO2 on (100)Si under isochronal vacuum annealing in the range Tan = 950 °C1250 °C was monitored by electron spin resonance (ESR) in terms of point defect creation, including... (Read more)
- 15. 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)
- 16. Phys. Rev. Lett. 86, 5522-5525 (2001) , “E' Centers in Amorphous SiO2 Revisited: A New Look at an Old Problem”, T. Uchino, M. Takahashi, T. YokoWe present theoretical evidence that the paramagnetic E? defect centers in amorphous silicon dioxide ( a-SiO2) do not have the same microscopic structures as those well-defined in the corresponding crystalline counterparts such as ?-quartz. We then present alternative models of... (Read more)
- 17. Phys. Rev. Lett. 86, 4560-4563 (2001) , “Structure and Generation Mechanism of the Peroxy-Radiacal Defect in Amorphous Silica”, T. Uchino, M. Takahashi, and T. YokoWe provide a new model of the peroxy-radical defect in amorphous silica on the basis of quantum-chemical calculations applied to clusters of atoms to model the defect. In this model, the 29Si hyperfine splittings of the peroxy radical arise from a single silicon, in agreement with the... (Read more)
- 18. Thin Solid Films 395, 266-269 (2001) , “Charge-trapping defects in Cat-CVD silicon nitride films”, T. Umeda, Y. Mochizuki, Y. Miyoshi and Y. NashimotoWe show that Cat-CVD silicon nitride films contain more than 1019 cm−3 nitrogen-bonded Si dangling bonds, similarly to the case for conventional CVD films. However, the charge-trapping behavior of the Cat-CVD films is found to be quite different, in spite of the same origin for the dominant... (Read more)
- 19. Mater. Sci. Eng. B 73, 60-63 (2000) , “EPR study of He-implanted Si”, B. Pivac, B. Rakvin, R. Tonini, F. Corni and G. OttavianiElectron paramagnetic resonance has been used to study the influence of thermal treatments on defect evolution in helium-implanted Czochralski single-crystal silicon. It is shown that the thermal treatment induces helium migration and capturing by vacancy clusters that transform into pressurized... (Read more)
- 20. Phys. Rev. B 62, 15702 (2000) , “Microscopic origin of light-induced ESR centers in undoped hydrogenated amorphous silicon”, Takahide Umeda, Satoshi Yamasaki, Junichi Isoya, and Kazunobu Tanaka29Si hyperfine (hf) structures of light-induced electron-spin-resonance (LESR) centers of g=2.004 and 2.01 have been investigated in undoped hydrogenated amorphous silicon (a-Si:H) with different 29Si content (1.6, 4.7,9.1 at. %) by means of pulsed and multifrequency (3,11,34... (Read more)Si| EPR| Boron Silicon amorphous band-tail n-type p-type .inp files: Si/band-tail | last update: Takahide Umeda
- 21. 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)
- 22. 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)
- 23. Phys. Rev. B 59, 4849 (1999) , “Electron-spin-resonance center of dangling bonds in undoped a-Si:H”, T. Umeda, S. Yamasaki, J. Isoya, K. Tanaka.A variety of electron-spin-resonance (ESR) spectra of dangling bond (g=2.0055) in undoped hydrogenated amorphous silicon (a-Si:H) have been measured by the echo-detected ESR of pulsed ESR as well as the usual continuous-wave (cw) ESR for a wide range of two experimental parameters of microwave... (Read more)
- 24. 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
- 25. J. Vac. Sci. Technol. B 16, 2134-2153 (1998) , “What can electron paramagnetic resonance tell us about the Si/SiO2 system?”, P. M. Lenahan, J. F. Conley, Jr.Electron paramagnetic resonance (EPR) measurements of Si/SiO2 systems began over 30 years ago. Most EPR studies of Si/SiO2 systems have dealt with two families of defects: Pb centers and E centers. Several variants from each group have... (Read more)BPSG PSG Si SiO2| EDMR EPR electric-field-effect electrical-meas. etching gamma-irradiation| 10B 11B 1H 29Si 2D 31P BOHC Boron Deuterium E' E'-delta H(I) Hydrogen Nb Nitrogen Oxygen P1 P2 P4 POHC Pb Pb0 Pb1 Phosphorus Silicon amorphous complex(=3) dangling-bond device dielectric interface pair(=2) | last update: Takahide Umeda
- 26. Mater. Sci. Eng. B 54, 38-42 (1998) , “Detection and analysis of 29Si hyperfine structures in ESR spectra of E′ and E′-type centers in SiO2 glasses”, M. Mizuguchi, H. Hosono, H. KawazoeFour sets of ESR doublets with splittings of 9, 23, 26 or 44 mT were observed in dry a-SiO2 (Type IV, OH concentrations1017 cm−3) implanted with 29Si+ to a fluence of 6×1016 cm−2 at 160 keV. These doublets were attributed to the hyperfine structures due to a 29Si nucleus of... (Read more)
- 27. 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)
- 28. Nucl. Instrum. Methods Phys. Res. B 141, 566-574 (1998) , “Defect formation in amorphous SiO2 by ion implantation: Electronic excitation effects and chemical effects”, H. Hosono, N. MatsunamiIntrinsic defect formation in amorphous (a-) SiO2 by ion implantation was examined with emphasis upon electronic excitation effects and chemical reaction effects. 10 MeV proton beam and boron beam irradiated silica platelets to examine electronic excitation effects and chemical reaction effects. In... (Read more)
- 29. Appl. Phys. Lett. 70, 1137 (1997) , “In situ electron-spin-resonance measurements of film growth of hydrogenated amorphous silicon”, Satoshi Yamasaki, Takahide Umeda, Junichi Isoya, and Kazunobu TanakaIn situ electron-spin-resonance (ESR) measurements of film growth of hydrogenated amorphous silicon (a-Si:H) using a remote hydrogen plasma technique have been performed. The Si dangling-bond signal in a-Si:H during and after deposition has been detected, in addition to the... (Read more)
- 30. Phys. Rev. Lett. 77, 4600 (1996) , “Electronic Structure of Band-Tail Electrons in a Si:H”, T. Umeda, S. Yamasaki, J. Isoya, A. Matsuda, and K. TanakaElectronic structures of the light-induced electron spin resonance (LESR) centers in undoped a-Si:H have been investigated by means of pulsed ESR techniques. Overlapping LESR signals of g = 2.004 and 2.01 have been experimentally deconvoluted by using the difference in spin-lattice relaxation time... (Read more)Si| EPR| Silicon amorphous band-tail n-type p-type .inp files: Si/band-tail | last update: Takahide Umeda
- 31. J. Non-Cryst. Solids 179, 39-50 (1994) , “Paramagnetic resonance of E′-type centers in Si-implanted amorphous SiO2. Si29 hyperfine structure and characteristics of Zeeman resonances*1”, H. Hosono, H. Kawazoe, K. Oyoshi, S. TanakaElectron paramagnetic resonance spectra were measured on SiO2 glasses implanted with Si ions to a fluence of 6 × 1016 cm−2 at an acceleration voltage of 160 kV. Three sets of doublets with different separation were observed in Si29-implanted substrates and were ascribed to primary... (Read more)
- 32. Phys. Rev. Lett. 72, 2745-2748 (1994) , “Atomic Hydrogen Reactions with Pb Centers at the (100) Si/SiO2 Interface”, J. H. Stathis, E. CartierWe have investigated the reaction of atomic hydrogen with defects at the (100) Si/SiO2 interface. Similar to previous results on the (111) interface, we find that the two paramagnetic defects at the (100) interface, Pb0 and Pb1, are either passivated or produced by... (Read more)
- 33. Phys. Rev. B 48, 2418-2435 (1993) , “Structural relaxation of Pb defects at the (111)Si/SiO2 interface as a function of oxidation temperature: The Pb-generation-stress relationship”, A. StesmansElectron-spin-resonance (ESR) studies of intrinsic Pb defects at the (111)Si/SiO2 interface have been carried out as a function of oxidation temperature Tox for the range 22<ToxTox and high-Tox... (Read more)
- 34. J. Non-Cryst. Solids 149, 137-160 (1992) , “Electron spin resonance characterization of self-trapped holes in amorphous silicon dioxide”, David L. GriscomThe electron spin resonance spectra of radiation-induced self-trapped holes (STHs) in amorphous silicon dioxide are isolated by isochromal annealing experiments and computer simulation analyses. Two distinct components, denoted STH1 and STH2 (plus a third component intermediate between the two),... (Read more)
- 35. Appl. Phys. Lett. 50, 1450 (1987) , “Paramagnetic centers at Si-SiO2 interfaces in silicon-on-insulator films”, W. E. CarlosElectron spin resonance measurements of silicon-on-insulator materials formed oxygen implantation are reported. The principal paramagnetic defect observed is a Pb center at the interface between Si and SiO2 precipitates in the Si film over the buried oxide layer.... (Read more)
- 36. J. Non-Cryst. Solids 32, 327-338 (1979) , “ELECTRON SPIN RESONANCE AND HOPPING CONDUCTIVITY OF a-SiOx”, E. Holzenkämpfer, F. -W. Richter, J. Stuke, U. Voget-GroteAmorphous SiOx-layers with O < x < 2 have been prepared by evaporation of Si at oxygen pressures of 10−6 … 10−3 mbar. The composition of the samples was determined by proton backscattering. The band gap, derived from optical measurements, increases with rising oxygen... (Read more)
- 37. J. Appl. Phys. 43, 3499-3506 (1972) , “Electron Paramagnetic Resonance of the lattice Damage in Oxygen-Implanted Silicon”, K.L. Brower and Wendland BeezholdThe nature of the lattice damage produced at room temperature in ion-implanted intrinsic and n-type silicon has been studied as a function of 160-keV O+ ion fluence using electron paramagnetic resonance (EPR). The known EPR spectra observed were the negative divacancy (Si-G7), the... (Read more)Si| EPR ion-implantation neutron-irradiation| 31P D G7 Oxygen P3 Phosphorus S1 S2 SL2 Silicon amorphous vacancy .inp files: Si/SL2 | last update: Takahide Umeda
- 38. Phys. Rev. Lett. 23, 581 (1969) , “Electron Spin Resonance in Amorphous Silicon, Germanium, and Silicon Carbide”, M. H. Brodsky and R. S. TitleThe g values, line shapes, and linewidths of the ESR signals from within the bulk of amorphous silicon, germanium, and silicon carbide are found to be similar to those of the electron states observed in the surface regions of the corresponding crystalline forms. Discussion is given in terms of a... (Read more)Ge Si SiC| EPR| Carbon D Germanium Silicon amorphous dangling-bond .inp files: Si/amorphous | last update: Takahide Umeda
- 39. Phys. Rev. 170, 705 (1968) , “Electron Paramagnetic Resonance from Clean Single-Crystal Cleavage Surfaces of Silicon”, D. Haneman.EPR measurements have been made on aligned cleavage faces of Si, prepared and studied in high vacuum (<10-9 Torr). The signal, observable after accumulation, is a single line at g=2.0055 with width 6 G, similar to that from vacuum-crushed powders. It is unaffected by oxygen exposures... (Read more)
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