First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru2Si3 Semiconductors

CUI Dong-meng; JIA Rui; XIE Quan; ZHAO Ke-jie

doi:10.3788/fgxb20123309.0960

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First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru₂Si₃ Semiconductors

更新时间：2020-08-12

- First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru₂Si₃ Semiconductors
- Chinese Journal of Luminescence Vol. 33, Issue 9, Pages: 960-965(2012)
- 作者机构：
  
  1. 中国科学院微电子研究所北京,100029
  2. 贵州大学理学院贵州大学新型光电子材料与技术研究所,贵州贵阳,550025
- 作者简介：
- 基金信息：
- DOI：10.3788/fgxb20123309.0960
  CLC： O471.5;O481.1
- Received：08 June 2012，
  
  Revised：17 July 2012，
  
  Published：10 September 2012
- 稿件说明：
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崔冬萌, 贾锐, 谢泉, 赵珂杰. Rh掺杂的Ru2Si3的电子结构及光学性质[J]. 发光学报, 2012,33(9): 960-965

CUI Dong-meng, JIA Rui, XIE Quan, ZHAO Ke-jie. First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru2Si3 Semiconductors[J]. Chinese Journal of Luminescence, 2012,33(9): 960-965
崔冬萌, 贾锐, 谢泉, 赵珂杰. Rh掺杂的Ru2Si3的电子结构及光学性质[J]. 发光学报, 2012,33(9): 960-965 DOI： 10.3788/fgxb20123309.0960.

CUI Dong-meng, JIA Rui, XIE Quan, ZHAO Ke-jie. First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru2Si3 Semiconductors[J]. Chinese Journal of Luminescence, 2012,33(9): 960-965 DOI： 10.3788/fgxb20123309.0960.

摘要

采用基于密度泛函理论的第一性原理赝势平面波计算方法

结合广义梯度近似(GGA)对Ru

掺Rh原子的电子结构和光学性质进行了研究

计算结果表明:掺入Rh原子使得Ru

的晶胞体积有所增大

Rh替换RuⅢ位的Ru原子使得体系处于稳定态

导电类型变为n型

静态介电函数值为

(0)＝25.201 4

折射率

的值有所增大为5.02。

Abstract

The electronic structure and optical properties of impurity Rh-doped Ru

have been studied by using the first principle plane-wave pseudo-potential based on the density function theory. The calculated results show that doped Ru

make the cell volume increases. Rh-doping replacing RuⅢ position makes the system steady

and the conductivity type convert into n-type; the static dielectric function is 25.201 4

the value of the refractive index has increased to 5.02.

关键词

Keywords

references

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