Approximate ab initio calculations of electronic structure of amorphous silicon

被引:28
作者
Durandurdu, M [1 ]
Drabold, DA [1 ]
Mousseau, N [1 ]
机构
[1] Ohio Univ, Dept Phys & Astron, Condensed Matter & Surface Sci Program, Athens, OH 45701 USA
关键词
D O I
10.1103/PhysRevB.62.15307
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We report on oh initio calculations of electronic states of two large and realistic models of amorphous silicon generated using a modified version of the Wooten-Winer-Weaire algorithm and relaxed, in both cases, with a Keating and a modified Stillinger-Weber potentials. The models have no coordination defects and a very narrow bond-angle distribution. We compute the electronic density-of-states and pay particular attention to the nature of the band-tail states around the electronic gap. All models show a large and perfectly clean optical gap and realistic Urbach tails. Based on these results and the extended quasi-one-dimensional stringlike structures observed for certain eigenvalues in the band tails, we postulate that the generation of model a-Si without localized states might be achievable under certain circumstances.
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收藏
页码:15307 / 15310
页数:4
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