Mg掺杂CdSe电子结构和光学性质的第一性原理

王亚超; 王梅; 苏希玉; 李振勇; 赵伟

doi:null

您当前的位置：

首页 >

文章列表页 >

Mg掺杂CdSe电子结构和光学性质的第一性原理

论文 | 更新时间：2020-08-12

- Mg掺杂CdSe电子结构和光学性质的第一性原理
- First-principles on The Electron Structure and Optical Properties of The Mg-doped CdSe System
- 发光学报 2010年31卷第6期页码：842-847
- 作者机构：
  
  1. 曲阜师范大学物理工程学院, 山东曲阜,273165
  2. 河南大学特种功能材料教育部重点实验室,河南开封,475004
- 作者简介：
- 基金信息：
  
  国家自然科学基金(10775088)();山东省理论物理重点学科资助项目()
- DOI：
  中图分类号： O472.3;O471.5
- 收稿日期：2009-10-20，
  
  修回日期：2009-12-17，
  
  网络出版日期：2010-11-22，
  
  纸质出版日期：2010-11-22
- 稿件说明：
移动端阅览
王亚超, 王梅, 苏希玉, 李振勇, 赵伟. Mg掺杂CdSe电子结构和光学性质的第一性原理[J]. 发光学报, 2010,31(6): 842-847

WANG Ya-chao, WANG Mei, SU Xi-yu, LI Zhen-yong, ZHAO Wei. First-principles on The Electron Structure and Optical Properties of The Mg-doped CdSe System[J]. Chinese Journal of Luminescence, 2010,31(6): 842-847
王亚超, 王梅, 苏希玉, 李振勇, 赵伟. Mg掺杂CdSe电子结构和光学性质的第一性原理[J]. 发光学报, 2010,31(6): 842-847 DOI：

WANG Ya-chao, WANG Mei, SU Xi-yu, LI Zhen-yong, ZHAO Wei. First-principles on The Electron Structure and Optical Properties of The Mg-doped CdSe System[J]. Chinese Journal of Luminescence, 2010,31(6): 842-847 DOI：

摘要

采用基于密度泛函理论的第一性原理平面波超软赝势法

计算了纤锌矿结构Cd

Se(

0.125

0.250

0.375)的电子结构和光学性质。结果表明

不同系统的价带顶都主要由Se4p态决定

其位置基本不变;导带底由Se4s态和Cd5s共同决定

并且随着掺杂浓度的增加向高能区移动

结果使得带隙展宽

由此使得系统介电函数虚部的峰值和折射率实部的峰值随掺杂浓度的增大而蓝移

计算结果与实验符合。

Abstract

The electron structures and optical properties of the wurtzite Cd

Se systems are calculated by the first-principles ultra-soft pseudo-potential plane wave approach based on the density functional theory. The obtained results indicate that the top of valence band is fundamentally determined by the Se4p electrons and nearly unchanged; the bottom of conduction band is determined by Se4s electrons and Cd5s electrons and it is removed to higher energy direction with the increase of Mg concentration

thus the band gap is broadened. The peaks in the imaginary part of dielectric function and the peaks in the real part of refractive index are found to have blue-shifts as Mg concentration increases. Our results are agreement with the experimental results.

关键词

Keywords

references

Dmitriev V G, Gurzadyan G G, Nikogosyan D N. Handbook of Nonlinear Optical Crystals [M]. Third Revised Edition, Berlin: Springer-Verlag Berlin Heidelberg, 1999, 173-175.[2] Robel I, Gresback R, Kortshagen U, et al. Universal size-dependent trend in auger recombination in direct-gap and indirect-gap semiconductor nanocrystals [J]. Phys. Rev. Lett., 2009, 102 (17):17404-1-4.[3] Li Yixing, Zhao Beijun, Zhu Shifu, et al. Purification of CdSe raw material [J]. J. Synthetic Crystals (人工晶体学报), 2004, 33 (3):343-344 (in Chinese).[4] Miotkowski I, Vogelgesang R, Alawadhi H, et al. Lattice parameters and optical characterization of Cd1-xMgxSe alloys grown by vertical gradient freezing technique [J]. J. Crystal Growth, 1999, 203 (1-2):51-60.[5] Wronkowska A A, Wronkowski A, Arwin H, et al. Characterization of Cd1-xMgxSe solid solutions by spectroscopic ellipsometry [J]. Vacuum, 2001, 63 (1-2):233-239.[6] Firszt F, Szatkowski J, Paszkowicz W, et al. Growth and characterization of Cd1-xMgxSe mixed crystals [J]. J. Crystal Growth, 1998, 184-185 :1053-1056.[7] Derkowska B, Essaidi Z, Sahraoui B, et al. Nonlinear optical properties of Zn1-xMgxSe and Cd1-xMgxSe crystals [J]. Optical Materials, 2009, 31 (3):518-522.[8] Firszt F, Wronkowska A A, Wronkowski A, et al. Growth and optical characterization of Cd1-xMgxSe and crystals [J]. Cryst. Res. Technol., 2005, 40 (4-5):386-392.[9] Zakharov O, Rubio A, Cohen M L. Calculated structural and electronic properties of CdSe under pressure [J]. Phys. Rev. B, 1995, 51 (8):4926-4930.[10] Zhang Hua, Feng Xia, Kang Junyong. Electronic structures of Zn2SiO4 [J]. Chin. J. Lumin.(发光学报), 2006, 27 (5):750-753 (in Chinese).[11] Bi Yanjun, Guo Zhiyou, Lin Zhu, et al. First-principle research on ferromagnetism of (Co, Mn)-codoped ZnO [J]. Chin. J. Lumin.(发光学报), 2008, 29 (6):1031-1035 (in Chinese).[12] Qi Yanhua, Hou Qinying, Su Xiyu, et al. Electronic structure and optical properties of ZnS system doped with different 3d transition metals [J]. Chin. J. Lumin.(发光学报), 2009, 30 (4):515-519 (in Chinese).[13] Payne M C, Teter M P, Allan D C, et al. Iterative minimization techniques for ab initio total-energy calculation: molecular dynamics and conjugate gradients [J]. Rev. Mod. Phys., 1992, 64 (4):1045-1097.[14] Perdew J P, Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy [J]. Phys. Rev. B, 1992, 45 (23):13244-13249.[15] Zhu L, Yao K L, Liu Z L. First-principle calculation on the electronic structure of the molecule-based ferromagnet Co (2) and M (2)(M=Co, Ni) [J]. Chem. Phys. Lett., 2006, 424 (1-3):209-213.[16] Vanderbilt D. Soft self consistent pseudopotentials in a generalized eigenvalue formalism [J]. Phys. Rev. B, 1990, 41 (11):7892-7895.[17] Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple [J]. Phys. Rev. Lett., 1996, 77 (18):3865-3868.[18] Reeber R R. Lattice parameter and stoichiometric variations in CdSe [J]. J. Mat. Sci., 1976, 11 (3):590-591.[19] Zakharov O, Rubio A, Blase X, et al. Quasiparticle band structures of six Ⅱ-Ⅵ compounds: ZnS, ZnSe, ZnTe, CdS, CdSe and CdTe [J]. Phys. Rev. B, 1994, 50 (15):10780-10787.[20] Logothedis S, Cardona M, Lautenschlager P, et al. Temperature dependence of dielectric function and the interband critical points of CdSe [J]. Phys. Rev. B, 1986, 34 (4):2458-2469.[21] Vispute R D, Talyansky V, Choopun S, et al. Heteroepitaxy of ZnO on GaN and its implications for fabrication of hybrid optoelectronic devices [J]. Appl. Phys. Lett., 1998, 73 (3):348-350.[22] Godby R W, Schlter M, Sham L J. Accurate exchange-correlation potential for silicon and its discontinuity on addition of electron [J]. Phys. Rev. Lett., 1986, 56 (22):2415-2418.[23] Lin Zheshuai, Orlov A, Lambert R M, et al. New insights into the origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2 [J]. J . Phys. Chem. B, 2005, 109 (44):20948-20952.[24] Tian Huifeng, Liu Bucheng. DFT description on electronic structure and optical absorption properties of anionic S-doped anatase TiO2 [J]. J. Phys. Chem. B, 2006, 110 (36):17866-17871.[25] Shen X C. The Spectrum and Optical Property of Semiconductor [M]. Second Edition, Beijing: Science Press, 2003, 76 (in Chinese).[26] Lisitsa M P, Gudymenko L F, Malinko V N, et al. Dispersion of the refractive indices and birefringence of CdSxSe1-x single crystals [J]. Phys. Status Solidi, 1969, 31 (1):389-399.[27] Guo Jianyun, Zheng Guang, He Kaihua, et al. First-principles study on electronic structure and optical properties of Al and Mg doped GaN [J]. Acta Phys. Sin.(物理学报), 2008, 57 (6):3740-3746 (in Chinese).

浏览量

下载量

CSCD

文章被引用时，请邮件提醒。

提交

工具集

关联资源

无机钙钛矿太阳能电池Cs₂SnI₆的电子结构和光学性质的第一性原理研究

CdSe_xS_1-x电子学结构及光学性质的第一性原理研究

点缺陷对Al_0.5Ga_0.5N纳米片的电子性质和光学性质影响:第一性原理研究

Zn_1-xMg_xO电子结构及光学性质的第一性原理GGA+U方法研究

Co掺杂闪锌矿ZnO的磁性和光学性质