Rh掺杂的Ru2Si3的电子结构及光学性质

崔冬萌; 贾锐; 谢泉; 赵珂杰

doi:10.3788/fgxb20123309.0960

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Rh掺杂的Ru₂Si₃的电子结构及光学性质

材料合成及性能研究 | 更新时间：2020-08-12

- Rh掺杂的Ru₂Si₃的电子结构及光学性质
- First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru₂Si₃ Semiconductors
- 发光学报 2012年33卷第9期页码：960-965
- 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：
  
  国家自然科学基金(2908YB013001,110360706023)();吉林省自然科学基金(201115122)资助项目()
- DOI：10.3788/fgxb20123309.0960
  中图分类号： O471.5;O481.1
- 纸质出版日期：2012-9-10，
  
  收稿日期：2012-6-8，
  
  修回日期：2012-7-17，
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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

掺杂Ru2Si3电子结构光学性质第一性原理

Keywords

doped Ru2Si3electronic structureoptical propertiesfirst principle

references

Borisenko V E. Semiconducting Silicides [M]. New York: Springer-Verlag, 2001:1-5.

Wang R S, Meng W M, Peng Y Q, et al. The theory of physical doping in organic semiconductor [J]. Acta Physica Sinica (物理学报), 2009, 58(11):7897-7903 (in Chinese).

Arita Y, Mitsuda S, Nishi Y, et al. Thermoelectric properties or Rh-doped Ru2Si3 prepared by floating zone melting method [J]. Journal of Nuclear Materials, 2001, 294(1-2):202-205.

Tsunoda T, Mukaida M, Imai Y. Thermoelectric properties of Ru- or Ge-doped β-FeSi2 films prepared by electron beam deposition [J]. Thin Solid Films, 2001, 381(2):296-302

Ivanenko L, Filonov A, Shaposhnikov V, et al. Transport properties of Mn-doped Ru2Si3 [J]. Microelectronic Engineering, 2003, 70(2-4):209-214.

Lin J, Fan Y, Liu X Y. High efficient phosphorescent organic electroluminescence based on Al doped ZnO anode [J]. Chin. J. Lumin.(发光学报), 2011, 32(3):290-292 (in Chinese).

Li Z Y, Wang M, Su X Y, et al. First-principles study on the electron structure and light absorption of the blende Ga1-xAlxN systems [J]. Chin. J. Lumin.(发光学报), 2010, 31(4):521-526 (in Chinese).

Cui D M, Xie Q, Chen Q, et al. First-principles calculations on the electronic structure and optical properties of Ru2Si3 [J]. Science China (中国科学), 2009, 39(10):1431-1438 (in Chinese).

Cui D M, Xie Q, Chen Q, et al. First principle study on the band structure of strained Ru2Si3 semiconductor [J]. Acta Optica Sinica (光学学报), 2009, 29(11):3152-3156 (in Chinese).

Hamann D R, Schluter M, Chiang C. Norm-conserving pseudopotentials [J]. Phys. Rev. Lett., 1979, 43(20):1494-1497.

Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations [J]. Phys. Rev. B, 1976, 13(12):5188-5192.

Perling L, Feschotte P, Gachon J C. Enthalpies of formation of Ru-Si and Ru-Sn compounds by direct reaction calorimetry [J]. Thermochimica Acta, 1997, 293(1):101-108.

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