Direct Band Gap Silicon Allotropes

被引：165

作者：

Wang, Qianqian ^{[1
]}

Xu, Bo ^{[1
]}

Sun, Jian ^{[2
,3
]}

Liu, Hanyu ^{[4
]}

Zhao, Zhisheng ^{[5
]}

Yu, Dongli ^{[1
]}

Fan, Changzeng ^{[1
]}

He, Julong ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei Province, Peoples R China

[2] Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China

[3] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China

[4] Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada

[5] Carnegie Inst Washington, Geophys Lab, Washington, DC 20015 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2014年 / 136卷 / 28期

关键词：

VISIBLE-LIGHT EMISSION; OF-THE-ART; METASTABLE PHASES; CRYSTALLINE; ENERGY;

D O I：

10.1021/ja5035792

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Elemental silicon has a large impact on the economy of the modem 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 0.39-1.25 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-n junction photovoltaic modules.

引用

页码：9826 / 9829

页数：4

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