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• W2074830426 abstract "We have performed ab initio molecular dynamics calculations on the formation of tetrahedral amorphous carbon supercells and on the doping of such supercells with nitrogen. By quenching from high temperatures, we have been able to produce supercells that include either very few or no defect states in the approximately 2 eV band gap. Based on these studies, we present evidence that the sp2 C atoms pair and form even membered chains and that this pairing removes states from the 2 eV energy gap. However, we also note that this pairing hybridizes with other defect states in the gap and that this hybridization removes these defect states from the gap. We have also investigated doping with N by placing N atoms at a variety of different sites in the C supercells and then relaxing the structures. This substitution was done with N substituting at 4-fold coordinated sites, 3-fold coordinated sites in a pair or even membered chain, isolated 3-fold coordinated sites (dangling bonds), and various strained sites. Both the energy of the ensuing configurations and their electronic structure were studied. Our results can all be understood in terms of an effective mass type theory but they are not the results that one would expect by analogy with diamond. Our results give a reasonable explanation of why the band gap of tetrahedral amorphous carbon is relatively free of defect states without hydrogenation and why the doping efficiency is less than in Si." @default.
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• W2074830426 date "1998-05-01" @default.
• W2074830426 modified "2023-09-26" @default.
• W2074830426 title "Theoretical studies of defects and nitrogen doping in tetrahedral amorphous carbon" @default.
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• W2074830426 doi "https://doi.org/10.1016/s0022-3093(98)00145-8" @default.
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