First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal

doi:10.1088/1674-1056/25/8/086201

中国物理B ›› 2016, Vol. 25 ›› Issue (8): 86201-086201.doi: 10.1088/1674-1056/25/8/086201

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal

Chang-Bao Huang(黄昌保), Hai-Xin Wu(吴海信), You-Bao Ni(倪友保), Zhen-You Wang(王振友), Ming Qi(戚鸣), Chun-Li Zhang(张春丽)

Anhui Provincial Key Laboratory of Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China

收稿日期:2016-01-08 修回日期:2016-04-06 出版日期:2016-08-05 发布日期:2016-08-05
通讯作者: Hai-Xin Wu E-mail:hxwu@aiofm.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51202250).

First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal

Chang-Bao Huang(黄昌保), Hai-Xin Wu(吴海信), You-Bao Ni(倪友保), Zhen-You Wang(王振友), Ming Qi(戚鸣), Chun-Li Zhang(张春丽)

Anhui Provincial Key Laboratory of Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China

Received:2016-01-08 Revised:2016-04-06 Online:2016-08-05 Published:2016-08-05
Contact: Hai-Xin Wu E-mail:hxwu@aiofm.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51202250).

摘要/Abstract

摘要： The structural, electronic, mechanical properties, and frequency-dependent refractive indexes of GaSe_1-xS_x (x=0, 0.25, and 1) are studied by using the first-principles pseudopotential method within density functional theory. The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe_1-xS_x (x=0, 0.25, and 1). Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C₁₁ and C₆₆. Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of ε-GaSe with S. The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S_Se, rather than interlayer force, is a key factor influencing the electronic exciton energy of the layer semiconductor. The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence.

关键词: S-doping GaSe, first-principles, linear response, mechanical properties

Abstract: The structural, electronic, mechanical properties, and frequency-dependent refractive indexes of GaSe_1-xS_x (x=0, 0.25, and 1) are studied by using the first-principles pseudopotential method within density functional theory. The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe_1-xS_x (x=0, 0.25, and 1). Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C₁₁ and C₆₆. Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of ε-GaSe with S. The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S_Se, rather than interlayer force, is a key factor influencing the electronic exciton energy of the layer semiconductor. The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence.

Key words: S-doping GaSe, first-principles, linear response, mechanical properties

中图分类号: (Elastic moduli)

62.20.de

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Nr (Semiconductor compounds) 78.20.Fm (Birefringence)

黄昌保, 吴海信, 倪友保, 王振友, 戚鸣, 张春丽. First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal[J]. 中国物理B, 2016, 25(8): 86201-086201.

Chang-Bao Huang(黄昌保), Hai-Xin Wu(吴海信), You-Bao Ni(倪友保), Zhen-You Wang(王振友), Ming Qi(戚鸣), Chun-Li Zhang(张春丽). First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal[J]. Chin. Phys. B, 2016, 25(8): 86201-086201.

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First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal

First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal

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