Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
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DOI：
10.1063/1.3074499
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发表时间：
2009-01-26
影响因子：
4
通讯作者：
Wei, Su-Huai
中科院分区：
文献类型：
--
作者：
Chen, Shiyou;Gong, X. G.;Wei, Su-Huai
采用第一性原理计算方法研究了Cu2ZnSnS4和Cu2ZnSnSe4的结构和电子性质。结果表明，低能晶体结构服从八隅体规则，为铜黄锡矿（KS）结构。然而，由于能量消耗小，合成的样品中也可以存在亚锡酸盐或部分无序的KS结构。我们发现，（Cu，Zn）阳离子的顺序上的能带结构的依赖性是弱的，并预测，Cu2ZnSnSe4的带隙应该是在1.0 eV的顺序，而不是1.5 eV的报告，在以前的吸收测量。
The structural and electronic properties of Cu2ZnSnS4 and Cu2ZnSnSe4 are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is the kesterite (KS) structure. However, the stannite or partially disordered KS structures can also exist in synthesized samples due to the small energy cost. We find that the dependence of the band structure on the (Cu,Zn) cation ordering is weak and predict that the band gap of Cu2ZnSnSe4 should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.