Direct Band Gap Silicon Allotropes
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- 作者：Qianqian Wang ; Bo Xu ; Jian Sun ; Hanyu Liu ; Zhisheng Zhao ; Dongli Yu ; Changzeng Fan ; Julong He
- 刊名：Journal of the American Chemical Society
- 出版年：2014
- 出版时间：July 16, 2014
- 年：2014
- 卷：136
- 期：28
- 页码：9826-9829
- 全文大小：298K
- ISSN：1520-5126
文摘
Elemental silicon has a large impact on the economy of the modern world and is of fundamental importance in the technological field, particularly in solar cell industry. The great demand of society for new clean energy and the shortcomings of the current silicon solar cells are calling for new materials that can make full use of the solar power. In this paper, six metastable allotropes of silicon with direct or quasidirect band gaps of 0.39鈥?.25 eV are predicted by ab initio calculations at ambient pressure. Five of them possess band gaps within the optimal range for high converting efficiency from solar energy to electric power and also have better optical properties than the Si-I phase. These Si structures with different band gaps could be applied to multiple p鈥搉 junction photovoltaic modules.