First-principles Investigation on Electronic Structure and Optical Properties of CdSexS1-x

HE Xu; WU Li-li; LI Chun-xiu; HAO Xia; DU Zheng

doi:10.3788/fgxb20204102.0188

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First-principles Investigation on Electronic Structure and Optical Properties of CdSe_xS_1-x

Synthesis and Properties of Materials | 更新时间：2020-08-12

- First-principles Investigation on Electronic Structure and Optical Properties of CdSe_xS_1-x
- Chinese Journal of Luminescence Vol. 41, Issue 2, Pages: 188-193(2020)
- 作者机构：
  
  1. 四川大学材料科学与工程学院,四川成都,610101
  2. 成都纺织高等专科学校,四川成都,611731
  3. 宜春学院,江西宜春,336000
  4. 国家超级计算深圳中心,广东深圳,518055
- 作者简介：
- 基金信息：
  
  Supported by National Natural Science Foundation of China(61704115);National Key R
- DOI：10.3788/fgxb20204102.0188
  CLC： 0477.5;0472+.3
- Published：5 February 2020，
  
  Published Online：24 September 2019，
  
  Received：3 September 2019，
  
  Revised：19 September 2019，
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何旭, 武莉莉, 李春秀等. CdSexS1-x电子学结构及光学性质的第一性原理研究[J]. 发光学报, 2020,41(2): 188-193

HE Xu, WU Li-li, LI Chun-xiu etc. First-principles Investigation on Electronic Structure and Optical Properties of CdSexS1-x[J]. Chinese Journal of Luminescence, 2020,41(2): 188-193
何旭, 武莉莉, 李春秀等. CdSexS1-x电子学结构及光学性质的第一性原理研究[J]. 发光学报, 2020,41(2): 188-193 DOI： 10.3788/fgxb20204102.0188.

HE Xu, WU Li-li, LI Chun-xiu etc. First-principles Investigation on Electronic Structure and Optical Properties of CdSexS1-x[J]. Chinese Journal of Luminescence, 2020,41(2): 188-193 DOI： 10.3788/fgxb20204102.0188.

摘要

CdSe是Ⅱ-Ⅵ族中重要的半导体材料，一定条件下可与CdS形成无限固溶体CdSe

1-x

（0 x 1）。CdSe

1-x

在薄膜太阳电池及光电器件等领域具有重要的应用，对CdSe

1-x

的电子学结构和光学性质进行研究有助于进一步提高其在光电器件等方面的应用。基于第一性原理，采用平面波超软赝势方法，计算了CdSe

1-x

的电子学结构及光学性质，并将计算结果与实验进行了对比。结果表明，CdSe

1-x

的晶格常数随着Se组分的增加呈线性增大趋势，态密度向低能级方向移动，禁带宽度减小，光吸收边发生一定程度的蓝移。当Se含量为0.5时，CdSe

1-x

的光折射、反射和能量损失最大。除了Se和S的比例为1:1时CdSe

1-x

所属晶系为三斜晶系，其他比例下均为立方晶系。理论计算结果与实验符合。

Abstract

Cadmium selenide(CdSe) is a classic Ⅱ-Ⅵ semiconductor material. Most often

CdSe with CdS can form ternary alloys CdSe

1-x

(0 x 1). CdSe

1-x

has a large application in transparency electrode of CdTe thin-film solar cells and optoelectronic device. It is helpful to improve CdSe

1-x

application value in photoelectric devices studying of its photoelectric properties. This paper calculates and analyzes the electronic structure and optical properties of CdSe

1-x

ternary alloys with plane pseudo-potential mathod based on first-principles calculations. The calculated results are compared with the experimental results. The calculation results show that the lattice constant of CdSe

1-x

ternary alloy crystal forming after Se substitutes S partly or wholly presents a tread of linear increase with the increase of Se content. Except Se:S=1:1 the crystal system of CdSe

1-x

alloy with other ration does not change

forbidden gap decreases gradually and the peak value of state density gradually shifts towards the direction of high energy with the increase of Se content. In addition

the absorption edge exhibits a blue shift with Se concentration increasing. At the same time

reflectivity

loss-function and refractive index show their peak values when Se concentration x reaches 0.5. The calculation results are in good agreement with the experiment results.

关键词

CdSexS1-x第一性原理电子结构光学性质

Keywords

CdSexS1-xfirst-principleselectronic structureoptical properties

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