Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 136, Issue 28, Pages 9826-9829Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja5035792
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Funding
- NBRPC [2011CB808205]
- NSFC [51121061, 91022029, 51272227, 51372112]
- Science Foundation of Yanshan University for the Excellent Ph.D. Students [YSUSF201201]
- Carnegie Institution of Washington
- U.S. Department of Energy, Office of Science [DE-SC0001057]
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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.
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