CdS、CdSe和ZnSe的带隙工程第一性原理计算

2016 International Renewable and Sustainable Energy Conference (IRSEC) Pub Date : 2016-11-01 DOI:10.1109/IRSEC.2016.7983969

R. Lamouri, E. Salmani, H. Ez‐zahraouy, A. Benyoussef

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摘要

采用基于Korringa-Kohn-Rostoker方法(KKR)结合相干势近似(CPA)的第一性原理计算方法，对CdS、CdSe和ZnSe体和薄膜材料的电子结构进行了研究。结果表明:2层、4层和8层薄膜的禁带隙均大于具有闪锌矿结构的块体禁带隙，并随着薄膜厚度的增加而减小。

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Band-gap engineering of CdS, CdSe and ZnSe first-principles calculations

The electronic structures of CdS, CdSe and ZnSe bulk and thin films materials are carried out Using the first principles calculations based on the Korringa-Kohn-Rostoker method (KKR) combined with the Coherent Potential Approximation (CPA). It is found that the band gaps of those materials in the case of thin films with 2, 4 and 8 layers are larger than the one of the bulk with Zinc blende structures and decreases with increasing the film thickness.

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2016 International Renewable and Sustainable Energy Conference (IRSEC)

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