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

Zhang Yuqin; Feng Guoying; Dai Shenyu; Ning Shougui; Zhou Shouhuan

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

机译：掺杂Cr2 +的ZnSe的电子结构和光学性质作为杂质浓度的函数的第一性原理研究

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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. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

机译：为了研究不同杂质浓度的Cr2 +：ZnSe的电子结构和光学性质，在密度泛函理论的基础上进行了第一性原理计算。考虑了在不同的ZnSe超级电池中用一个Cr原子取代Zn的五种构型。结果表明，吸收峰强度和峰宽随着Cr2 +浓度的降低而减小，并且在吸收光谱中观察到红移。实验结果与计算结果吻合良好。给出了对实验结果的适当解释。（C）2016 WILEY-VCH Verlag GmbH＆Co.KGaA，魏因海姆

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《Physica status solidi, B. Basic research》 |2016年第6期|共5页
作者
Zhang Yuqin; Feng Guoying; Dai Shenyu; Ning Shougui; Zhou Shouhuan;
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正文语种 eng
中图分类固体物理学;
关键词
chromium impurity; density functional theory; optical properties; redshift; ZnSe;

机译：铬杂质;密度泛函理论;光学性能;红移;ZnSe;

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机译：掺杂Cr2 +的ZnSe的电子结构和光学性质作为杂质浓度的函数的第一性原理研究
2. A first-principles theoretical simulation on the electronic structures and optical absorption properties for O vacancy and Ni impurity in TiO_2 photocatalysts [J] . Zhou Z., Li M., Guo L. The journal of physics and chemistry of solids . 2010,第12期

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

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