太阳能材料CuInS2的晶体结构、电子和光学特性

用全电势线性缀加平面波法加局域轨道方法调查了黄铜矿半导体CuInS2的结构、电子和光学特性。我们计算的带隙0.17 eV是直接的，其它实验和理论也表明这种材料有一个直接带隙。在 In 4d和S 3p轨道之间有相当强的杂化，构成了(InS2)4-阴离子。我们计算的反射率光谱，介电函数的实部和虚部，消光系数和折射率和实验结果取得了很好的一致。

The crystal structural, electronic and optical properties of a solar energy material: CuInS2

Full-Potential Linearized Augmented Plane Wave plus local orbital method (FPLAPW +lo) calculations were performed for the chalcopyrite semiconductor CuInS2 in order to investigate the structural, electronic and optical properties. Our calculated band gap of 0.17 eV is direct. Furthermore, other experiments and theory also shows that this material has a direct band gap. It is noted that there is quite strong hybridization between In 4d and S 3p orbitals, which belongs to the (InS2)4-. Our calculated imaginary parts and real parts of the dielectric function are in good agreement with the experimental results.