Increasing the Band Gap of Iron Pyrite by Alloying with Oxygen

被引:95
作者
Hu, Jun [1 ]
Zhang, Yanning [1 ]
Law, Matt [2 ,3 ]
Wu, Ruqian [1 ]
机构
[1] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA
[2] Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA
[3] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
基金
美国国家科学基金会;
关键词
N-FES2; PYRITE; FES2;
D O I
10.1021/ja3053464
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Systematic density functional theory studies and model analyses have been used to show that the band gap of iron pyrite (FeS2.) can be increased from similar to 1.0 to 1.2-1.3 eV by replacing similar to 10% of the sulfur atoms with oxygen atoms (i.e., similar to 10% O-s impurities). O-s formation is exothermic, and the oxygen atoms tend to avoid O-O dimerization, which favors the structural stability of homogeneous FeS2-xOx alloys and frustrates phase separation into FeS2 and iron oxides. With an ideal band gap, absence of O-s-induced gap states, high optical absorptivity, and low electron effective mass, FeS2-xOx alloys are promising for the development of pyrite-based heterojunction solar cells that feature large photovoltages and high device efficiencies.
引用
收藏
页码:13216 / 13219
页数:4
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