First-principles study of the electronic structures and optical properties of Cr2+-doped ZnSe as a function of impurity concentration

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• 作者：Yuqin Zhang ; Guoying Feng ; Shenyu Dai ; Shougui Ning and Shouhuan Zhou
• 刊名：physica status solidi (b)
• 出版年：2016
• 出版时间：June 2016
• 年：2016
• 卷：253
• 期：6
• 页码：1133-1137
• 全文大小：4280K
• ISSN：1521-3951

文摘

First-principles calculations on the basis of density-functional theory are performed in order to investigate the electronic structures and optical properties of Cr²⁺:ZnSe with different impurity concentration. Five configurations with the substitution of Zn by one Cr atom in different ZnSe supercells are considered. The results show that the absorption peak intensity and peak width decrease with diminishing Cr²⁺ concentration and a redshift is observed in the absorption spectra. The experimental observations are in good agreement with the calculated results. An appropriate explanation of the experimental results is presented.