The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 − x)4 alloys: density functional calculations
The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 − x)4 alloys: density functional calculations
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DOI：
10.1080/00268976.2016.1211326
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发表时间：
2016-07
影响因子：
1.7
通讯作者：
Kesheng Shen;Guangrui Jia;Xian-zhou Zhang;Z. Jiao
中科院分区：
文献类型：
--
作者：
Kesheng Shen;Guangrui Jia;Xian-zhou Zhang;Z. Jiao
采用第一性原理计算方法对Cu 2 ZnGe（SexS 1 − x）4合金的电子结构、弹性和光学性质进行了系统的分析。晶格参数与理论值和实验值符合得很好，并尽可能地完整，表明我们的计算是可靠的。由于实验数据的缺乏，本文首先研究了其弹性性能，并与同类化合物CZTS和CZTSe进行了比较。讨论了Se/S比增加引起的光学性质的变化。计算了静态光学常数，并根据已有的实验数据预测了校正值。
ABSTRACT The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 − x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.