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首页> 外文期刊>Journal of Materials Science >First principles study of electronic and optical properties of Cu _2ZnSnX_4 (X = S, Se) solar absorbers by Tran-Blaha-modified Becke-Johnson potential approach
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First principles study of electronic and optical properties of Cu _2ZnSnX_4 (X = S, Se) solar absorbers by Tran-Blaha-modified Becke-Johnson potential approach

机译：Tran-Blaha改进的Becke-Johnson势能方法研究Cu _2ZnSnX_4（X = S，Se）太阳吸收体的电子和光学性质的第一原理

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摘要

The electronic and optical properties of Cu_2ZnSnX_4 (X = S, Se) have been studied using the highly accurate Tran-Blaha-modified Beck and Johnson (TB-mBJ) potential. From this study, it has been found that these compounds are direct band semiconductors and the value of band gap increases from Se to S. The values of the band gap, density of states, bulk modulus, dielectric functions, real part of optical conductivity, and absorption coefficient are reported. The calculated band gap value is found to be in excellent agreement with the recent experimental results. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of the compound than the standard GGA approaches.
机译：Cu_2ZnSnX_4（X = S，Se）的电子和光学性质已使用高精度的Tran-Blaha修饰的Beck and Johnson（TB-mBJ）电势进行了研究。从这项研究中，我们发现这些化合物是直接带半导体，并且带隙的值从Se增加到S。带隙的值，状态密度，体积模量，介电函数，光导率的实部，和吸收系数被报道。发现计算的带隙值与最近的实验结果非常吻合。将计算出的性质与可用的实验数据进行比较表明，与标准GGA方法相比，TB-mBJ方法可更好地描述化合物的电子和光学性质。

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