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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, 073409 (2007) , “Why thermal H2 molecules adsorb on SiC(001)-c(4×2) and not on SiC(001)-(3×2) at room temperature”, Xiangyang Peng, Peter Krüger, and Johannes PollmannIn a recent experiment, Derycke et al. have made the exciting observation that H2 molecules readily adsorb dissociatively on the c(4×2) but not on the 3×2 surface of SiC(001) at room temperature. To unravel this spectacular reactivity difference, we have investigated a... (Read more)
- 3. Phys. Rev. B 71, 035213 (2005) , “Possibility for the electrical activation of the carbon antisite by hydrogen in SiC”, A. Gali, P. Deák, N. T. Son, and E. JanzénCalculations predict the carbon antisite to be the most abundant intrinsic defect in silicon carbide in a wide range of doping. The isolated carbon antisite is, however, optically and electronically inactive, therefore, difficult to observe by usual experimental techniques. However, CSi... (Read more)
- 4. Phys. Rev. B 70, 205207 (2004) , “Hydrogen-related photoluminescent centers in SiC”, D. Prezzi, T. A. G. Eberlein, R. Jones, B. Hourahine, P. R. Briddon, S. ?bergLocal density functional calculations are used to investigate models of the center responsible for a prominent set of luminescent lines with zero-phonon lines around 3.15 eV in hydrogen rich 4H-SiC and previously attributed to VSi-H. We find that the electronic structure of... (Read more)
- 5. Phys. Rev. B 68, 085202 (2003) , “Physics and chemistry of hydrogen in the vacancies of semiconductors”, Bernadett Szûcs, Adam Gali, Zoltán Hajnal, Peter Deák, and Chris G. Van de WalleHydrogen is well known to cause electrical passivation of lattice vacancies in semiconductors. This effect follows from the chemical passivation of the dangling bonds. Recently it was found that H in the carbon vacancy of SiC forms a three-center bond with two silicon neighbors in the vacancy, and... (Read more)
- 6. Phys. Rev. B 63, 245202 (2001) , “Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC”, B. Aradi, A. Gali, P. De?k, J. E. Lowther, N. T. Son, E. Janz?n, W. J. ChoykeBased on ab initio density-functional calculations in supercells of 3C-SiC, the stable configurations of hydrogen and dihydrogen defects have been established. The calculated formation energies are used to give semiquantitative estimates for the concentration of hydrogen in SiC after chemical vapor... (Read more)
- 7. 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)
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All papers (3399)
Updated at 2010-07-20 16:50:39
Updated at 2010-07-20 16:50:39
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