The structural, electronic and optical properties of CuGa (SexS1-x)2 compounds from first-principle calculations
The structural, electronic and optical properties of CuGa (SexS1-x)2 compounds from first-principle calculations
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DOI：
10.1140/epjb/e2013-40736-4
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发表时间：
2013-11
期刊：
影响因子：
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通讯作者：
Kesheng Shen;Z. Jiao;Xian-zhou Zhang;Xiao-Fen Huang
中科院分区：
文献类型：
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作者：
Kesheng Shen;Z. Jiao;Xian-zhou Zhang;Xiao-Fen Huang
利用剑桥系列总能程序包（CASTEP）中的Perdew-Burke-Ernzerhof（PBE）广义梯度近似（GGA）对CuGa（SexS 1-x）2合金系统的结构、电子和光学性质进行了系统的研究.计算了晶格参数和轴比，与实验值吻合较好。用Abrahams和伯恩斯坦模型预测了阴离子位置参数，与实验值和理论值比较，结果可信。讨论了总态密度和部分态密度，它们遵循常规半导体的一般规律。通过与实验值和理论值的比较，总结了静态介电常数和折射率的计算结果。并详细讨论了介电函数、折射率、反射率、吸收系数和光电导的真实的部分的光谱。
The structural, electronic and optical properties of the CuGa (SexS1-x)2alloy system have been performed systematic within generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) implemented in the Cambridge serial total energy package (CASTEP) code. We calculate the lattice parameters and axial ratio, which agree with the experimental values quite well. The anion position parametersuare also predicted using the model of Abrahams and Bernstein and the results seem to be trustworthy as compared to the experimental and theoretical values. The total and part density of states are discussed which follow the common rule of the conventional semiconductors. The static dielectric tenser and refractive index are summarized compared with available experimental and theoretical values. Also the spectra of the dielectric functions, refractive index, reflectance, absorption coefficient and real parts of photoconductivity are discussed in details.