Prediction of Crystal structure and electronic structure of CuInS2

WANG Si-han; XU Ying

doi:10.3788/OPE.20152313.0139

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Prediction of Crystal structure and electronic structure of CuInS₂

更新时间：2020-08-13

- Prediction of Crystal structure and electronic structure of CuInS₂
- Optics and Precision Engineering Vol. 23, Issue 10z, Pages: 140-144(2015)
- 作者机构：
  
  长春理工大学理学院,吉林长春,130022
- 作者简介：
- 基金信息：
- DOI：10.3788/OPE.20152313.0139
  CLC： TN304.26;O731
- Received：15 June 2015，
  
  Revised：10 July 2015，
  
  Published：14 November 2015
- 稿件说明：
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王思涵, 徐瑛,. CuInS2晶体结构预测及电子结构性质[J]. 光学精密工程, 2015,23(10z): 140-144

WANG Si-han, XU Ying,. Prediction of Crystal structure and electronic structure of CuInS2[J]. Editorial Office of Optics and Precision Engineering, 2015,23(10z): 140-144
王思涵, 徐瑛,. CuInS2晶体结构预测及电子结构性质[J]. 光学精密工程, 2015,23(10z): 140-144 DOI： 10.3788/OPE.20152313.0139.

WANG Si-han, XU Ying,. Prediction of Crystal structure and electronic structure of CuInS2[J]. Editorial Office of Optics and Precision Engineering, 2015,23(10z): 140-144 DOI： 10.3788/OPE.20152313.0139.

摘要

利用基于多目标粒子群优化算法的卡里普索(CALYPSO)软件预测了CuInS

晶体在常压下的结构。结果表明CuInS

晶体在常压下为四方晶系

空间群为I-42 d。计算了CuInS

晶体的弹性常数矩阵

得到的弹性常数满足了晶体的机械稳定型条件。通过弹性常数计算了体模量

杨氏模量和剪切模量。最后

分别用杂化泛函方法计算了CuInS

的能带结构和投影态密度

结果显示CuInS

晶体为直接带隙半导体

带隙为1.22 eV。为了进一步分析CuInS

晶体的性质

计算了电荷密度和电子局域函数。结果显示

Cu在CuInS

中的成键过程发生了电荷转移

Cu原子和S原子之间是共价键为主

In原子和S原子之间是离子键为主。

Abstract

The structure of CuInS

crystal at 0 GPa was successfully predicted by using the CALYPSO software in developed particle swarm optimization algorithm. The result shows that the CuInS

crystal under atmospheric pressure is a tetragonal crystal system

and its space group is I-42 d. The elastic constant matrix of the CuInS

crystal was calculated

and the obtained elastic constant meets the mechanical stability conditions of the crystal. On the basis of the elastic constant

the volume modulus

young's modulus and shear modulus were calculated. Finally

the hybrid functional method was used to calculate the band structure of CuInS

and projection state density

respectively. The results show that the CuInS

crystal is a direct band gap semiconductor with a band gap of 1.22 eV. In order to further analyze the properties of the CuInS

crystal

the charge density and electron local function were calculated. The results show that the Cu bonding process in CuInS

has charge transfer

the covalent bonding is between Cu atom and S atom and the ionic bonding is between In atom and S atom.

关键词

Keywords

references

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