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- 1. Phys. Rev. B 75, 085416 (2007) , “Ab initio theoretical study of hydrogen and its interaction with boron acceptors and nitrogen donors in single-wall silicon carbide nanotubes”, A. GaliSilicon carbide nanotubes have a great potential for biological applications. It is of interest to explore the electronic properties of these nanotubes, and how those are modified in the presence of impurities. Hydrogen is a common impurity that can appear during the growth of silicon carbide... (Read more)
- 2. Phys. Rev. B 75, 085204 (2007) , “Internal structure of the neutral donor-bound exciton complex in cubic zinc-blende and wurtzite semiconductors”, Bernard Gil, Pierre Bigenwald, Mathieu Leroux, Plamen P. Paskov, and Bo MonemarWe calculate the fine structure splitting of the near band edge donor-bound excitons in major cubic semiconductors using an approach inspired by an earlier one that consists in replacing the Morse potential by a Kratzer one, in order to account for the repulsion between the donor and the hole. A... (Read more)
- 3. Phys. Rev. B 75, 075202 (2007) , “Theoretical study of Li and Na as n-type dopants for diamond”, J. P. Goss and P. R. BriddonPhosphorus is the n-type dopant of choice for diamond, but results in a deep donor level and alternatives are being sought. One possibility is the incorporation of interstitial alkali metal impurities such as Li and Na. We present the results of density-functional calculations used to predict... (Read more)
- 4. 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)
- 5. Phys. Rev. Lett. 98, 135506 (2007) , “Possible Approach to Overcome the Doping Asymmetry in Wideband Gap Semiconductors”, Yanfa Yan, Jingbo Li, Su-Huai Wei, and M. M. Al-JassimThe asymmetry doping problem has severely hindered the potential applications of many wideband gap (WBG) materials. Here, we propose a possible approach to overcome this long-standing doping asymmetry problem for WBG semiconductors. Our approach is based on the reduction of the ionization energies... (Read more)
- 6. Phys. Rev. Lett. 98, 045501 (2007) , “Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides”, Stephan Lany and Alex ZungerExisting defect models for In2O3 and ZnO are inconclusive about the origin of conductivity, nonstoichiometry, and coloration. We apply systematic corrections to first-principles calculated formation energies ΔH, and validate our theoretical defect model against... (Read more)
- 7. Appl. Phys. Lett. 89, 112107 (2006) , “Determination of the concentration of recombination centers in thin asymmetrical p-n junctions from capacitance transient spectroscopy”, Juan A. Jiménez Tejada, Pablo Lara Bullejos, Juan A. López Villanueva, Francisco M. Gómez-Campos, Salvador Rodríguez-Bolívar, and M. Jamal DeenRecombination centers in thin asymmetrical p-n junctions were analyzed in the context of capacitance transient experiments. The combined effect of the thin low-doped region of the junction and the nonzero value of the occupation factor of the recombination center in the depletion layer... (Read more)
- 8. J. Appl. Phys. 100, 034309 (2006) , “Critical size for defects in nanostructured materials”, Jagdish NarayanThis paper addresses some of the fundamental issues and critical advantages in reducing the grain size/feature size to the nanoscale regime. We find that as the grain size or feature size is reduced, there is a critical size below which the defect content can be reduced virtually to zero. This... (Read more)
- 9. Phys. Rev. B 74, 245217 (2006) , “Donor levels for selected n-type dopants in diamond: A computational study of the effect of supercell size”, J. P. Goss, P. R. Briddon, and R. J. EyreComputational techniques are key predictive tools in the drive to engineer semiconductive materials. Diamond, intrinsically a wide band-gap insulator, can be made to semiconduct n-type by doping with phosphorus. However, the relatively deep level at Ec−0.6 eV... (Read more)
- 10. Phys. Rev. B 74, 245212 (2006) , “Deactivation of nitrogen donors in silicon carbide”, F. Schmid, S. A. Reshanov, H. B. Weber, G. Pensl, M. Bockstedte, A. Mattausch, O. Pankratov, T. Ohshima, and H. ItohHexagonal SiC is either co-implanted with silicon (Si+), carbon (C+), or neon (Ne+) ions along with nitrogen (N+) ions or irradiated with electrons (e−) of 200 keV energy. During the subsequent annealing step at temperatures above 1450 ... (Read more)
- 11. 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)
- 12. Phys. Rev. B 73, 235213 (2006) , “Donor-vacancy complexes in Ge: Cluster and supercell calculations”, J. Coutinho, S. Öberg, V. J. B. Torres, M. Barroso, R. Jones, and P. R. BriddonWe present a comprehensive spin-density functional modeling study of the structural and electronic properties of donor-vacancy complexes (PV, AsV, SbV, and BiV) in Ge crystals. Special attention is paid to spurious results which are related to the choice of the boundary... (Read more)
- 13. Phys. Rev. B 73, 075201 (2006) , “Electron paramagnetic resonance and theoretical studies of shallow phosphorous centers in 3C-, 4H-, and 6H-SiC”, N. T. Son, A. Henry, J. Isoya, M. Katagiri, T. Umeda, A. Gali, E. JanzénContinuous-wave (cw) electron paramagnetic resonance (EPR) at both X-band and W-band frequencies, pulsed-EPR, and pulsed electron nuclear double resonance (ENDOR) were used to study phosphorus shallow donors in 3C-, 4H-, and 6H-SiC doped with phosphorus (P) during... (Read more)
- 14. Physica B 376-377, 358-361 (2006) , “Pulsed EPR studies of Phosphorus shallow donors in diamond and SiC”, J. Isoya, M. Katagiri, T. Umeda, S. Koizumi, H. Kanda, N. T. Son, A. Henry, A. Gali, E. JanzénPhosphorus shallow donors having the symmetry lower than Td are studied by pulsed EPR. In diamond:P and 3C–SiC:P, the symmetry is lowered to D2d and the density of the donor wave function on the phosphorus atom exhibits a predominant p-character. In 4H–SiC:P with the site symmetry of... (Read more)
- 15. Phys. Rev. B 70, 085202 (2004) , “Reassignment of phosphorus-related donors in SiC”, E. Rauls, M. V. B. Pinheiro, S. Greulich-Weber, and U. GerstmannCombining efficient density-functional based tight-binding molecular dynamics with ab initio calculations, we show that despite higher formation energies the incorporation of phosphorus at the carbon sublattice is favored by kinetic effects during the annealing processes. Based on the... (Read more)
- 16. Phys. Rev. B 67, 165212 (2003) , “Optical selection rules for shallow donors in 4H-SiC and ionization energy of the nitrogen donor at the hexagonal site”, I. G. Ivanov, B. Magnusson, and E. JanzénThe selection rules for transitions between the electronic levels of shallow donors in 4H-SiC in the dipole approximation are derived. The ionization energy of the shallow nitrogen donor (at hexagonal site) is determined to be 61.4±0.5 meV by analyzing the photothermal ionization and... (Read more)
- 17. Physica B 340-342, 15-24 (2003) , “Defects in SiC”, E. Janzén, I. G. Ivanov, N. T. Son, B. Magnusson, Z. Zolnai, A. Henry, J. P. Bergman, L. Storasta, F. CarlssonRecent results from studies of shallow donors, pseudodonors, and deep level defects in SiC are presented. The selection rules for transitions between the electronic levels of shallow donors in 4H–SiC in the dipole approximation are derived and the ionization energy for the N donor at... (Read more)
- 18. 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)
- 19. Phys. Rev. B 63, 165204 (2001) , “g values of effective mass donors in AlxGa1-xN alloys”, M. W. Bayerl, M. S. Brandt, T. Graf, O. Ambacher, J. A. Majewski, M. Stutzmann, D. J. As, K. LischkaElectron spin resonance experiments were performed on Si-doped wurtzite and zinc-blende GaN and Si-doped wurtzite AlxGa1-xN alloys with x=0.15, 0.32, 0.52, 0.75, and 1. For zinc-blende GaN, an isotropic g factor of 1.9475 is found. The g tensors of the silicon effective mass... (Read more)
- 20. Phys. Rev. B 61, 12602 (2000) , “Phosphorus-related deep donor in SiC”, A. Gali, P. Deák, P. R. Briddon, R. P. Devaty, W. J. ChoykeTwo phosphorus centers in SiC, an isolated P atom substituting for Si (PSi) and a Si-site P-atom adjacent to a carbon vacancy (PSi+VC) are investigated by first principle calculations. It is shown that PSi+VC produces a singly occupied donor... (Read more)
- 21. phys. stat. sol. (b) 210, 415-427 (1998) , “The Microscopic and Electronic Structure of Shallow Donors in SiC”, S. Greulich-WeberNitrogen donors in 6H-, 4H- and 3C-SiC were investigated using conventional electron paramagnetic resonance (EPR) and electron nuclear double resonance (ENDOR) and the experimental results are discussed. An attempt is presented to interpret the experimentally found large differences in hyperfine... (Read more)
- 22. phys. stat. sol. (a) 162, 95-151 (1997) , “EPR and ENDOR Investigations of Shallow Impurities in SiC Polytypes”, S. Greulich-WeberInvestigations of nitrogen donors in 6H-, 4H- and 3C-SiC using conventional electron paramagnetic resonance (EPR), electron nuclear double resonance (ENDOR) and optical detection of EPR and ENDOR as well as optical absorption and emission spectroscopy are reviewed and critically discussed. An... (Read more)
- 23. 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)
- 24. 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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