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

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.

Keywords: S-doping GaSe first-principles linear response mechanical properties

Received: 08 January 2016
Revised: 06 April 2016
Accepted manuscript online:

PACS:	62.20.de	(Elastic moduli)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Nr	(Semiconductor compounds)
	78.20.Fm	(Birefringence)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51202250).

Corresponding Authors: Hai-Xin Wu
E-mail: hxwu@aiofm.ac.cn

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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 2016 Chin. Phys. B 25 086201

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

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