期刊
MOLECULAR PHYSICS
卷 114, 期 20, 页码 2948-2957出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2016.1211326
关键词
First-principles; Cu2ZnGe(SexS1-x)(4) alloys; elastic properties; optical properties
资金
- Natural Science Foundation of China [11347004]
- Natural Science Foundation of Henan Province [142300410168]
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 duet 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.
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