Cd<sub>1-x</sub>Zn<sub>x</sub>S Energy Band Calculated by the First-Principle Method

周朝晖; 郭烈锦

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Cd_1-xZn_xS Energy Band Calculated by the First-Principle Method

更新时间：2025-12-08

- Cd_1-xZn_xS Energy Band Calculated by the First-Principle Method
- Vol. 42, Issue 2, Pages: 248-251(2008)
- 作者机构：
  
  西安交通大学动力工程多相流国家重点实验室,西安,710049
- 作者简介：
- 基金信息：
- DOI：
  CLC： O641.12
- Online First：10 February 2008，
  
  Published：2008
- 稿件说明：
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周朝晖, 郭烈锦. Cd_1-xZn_xS Energy Band Calculated by the First-Principle Method[J]. 2008, 42(2): 248-251.
DOI：

周朝晖, 郭烈锦. Cd_1-xZn_xS Energy Band Calculated by the First-Principle Method[J]. 2008, 42(2): 248-251. DOI：

摘要

为了计算出Cd

1-x

S(0≤x≤1)固溶体催化剂的能带结构

以理想晶体结构和原子取代方式构建了Zn的摩尔分数逐渐变化的计算模型

使用基于密度泛函理论平面波赝势方法的CASTEP软件进行了计算.从计算所得的能带图上可以得出

1-x

S(0≤x≤1)为在G(0

0)点的直接带隙半导体

费米能级位于禁带中

距离导带底0.475 eV的位置.费米能级和带隙宽度均随Zn的摩尔分数增大而增加

其变化规律分别为线性和二次曲线关系.将计算所得的带隙宽度随Zn的摩尔分数的变化规律与实验规律进行比较

得到了与实验规律符合较好的结果

从而可以更好地理解Cd

1-x

S(0≤x≤1)固溶体的光学本征吸收特点.

Abstract

A calculation model was constructed to calculate the band structures of Cd

1-x

S(0≤x≤1)solid solution catalysts. The model with molar fraction gradually varying constructed through substituting atoms in the ideal crystal

and uses the CASTEP software that adopts the plane wave pseudo potential method based on density functional theory. It can be observed from the resulting band structures diagrams that minimum direct band gaps are found at G(0

0)and Fermi energies are located in the band gaps from the bottoms of conduction bands 0.475 eV. The relationship between Fermi levels and corresponding Zn molar fraction and the relationship between band gaps and correspond

ing Zn molar fraction are fitted well by linear and quadratic curves

respectively. The calculating relationship between band gaps and corresponding Zn molar fraction is compared with experimental values

so as to understand the intrinsic optical absorption of Cd

1-x

S(0≤x≤1)solid solution catalysts better.

关键词

Keywords

references

ASAHI R, MORIKAWA T, OHWAKI T, et al. Visible-light photocatalysis in nitrogen-doped titanium oxides [J]. Science, 2001, 293(5528): 269-271.

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XING C J, ZHANG Y J, GUO L J, et al. Band structure-controlled solid solution of Cd1-xZnxS photocatalyst for hydrogen production by water splitting [J]. International Journal of Hydrogen Energy, 2006, 31(14): 2018-2024.

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BHATTACHARJEE B, MANDAL S K, CHAKRARTI K, et al. Optical properties of Cd1-xZnxS nanocrystallites in sol-gel silica matrix [J]. J Phys D: Appl Phys, 2002, 35(20): 2636-2642.

SALEM A M. Structure, refractive-index dispersion and the optical absorption edge of chemically deposited ZnxCd(1-x) S thin films [J]. Appl Phys: A, 2002, 74(2): 205-211.

BALLENTYNE D W G,RAY B. Electroluminescence and crystal structure in the alloys system ZnS-CdS [J]. Physica, 1961,27(3), 337-341.

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Cd1-xZnxS Energy Band Calculated by the First-Principle Method

DOI：

摘要

Abstract

关键词

Keywords

references

Cd_1-xZn_xS Energy Band Calculated by the First-Principle Method