Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach

H. J. Xiang; Bing Huang; Erjun Kan; Su-Huai Wei; X. G. Gong

doi:10.1103/PhysRevLett.110.118702

Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach

Materials Science 2013-03-18 v1

Authors: H. J. Xiang , Bing Huang , Erjun Kan , Su-Huai Wei , X. G. Gong

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Abstract

Diamond silicon (Si) is the leading material in current solar cell market. However, diamond Si is an indirect band gap semiconductor with a large energy difference (2.4 eV) between the direct gap and the indirect gap, which makes it an inefficient absorber of light. In this work, we develop a novel inverse-band structure design approach based on the particle swarming optimization algorithm to predict the metastable Si phases with better optical properties than diamond Si. Using our new method, we predict a cubic Si20 phase with quasi-direct gaps of 1.55 eV, which is a promising candidate for making thin-film solar cells.

Keywords

inverse band structure design silicon phases direct band gap particle swarm optimization metastable phases thin-film solar cells

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@article{arxiv.1211.0591,
  title  = {Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach},
  author = {H. J. Xiang and Bing Huang and Erjun Kan and Su-Huai Wei and X. G. Gong},
  journal= {arXiv preprint arXiv:1211.0591},
  year   = {2013}
}

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Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach

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