CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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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 |
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Abstract The structural, electronic, mechanical properties, and frequency-dependent refractive indexes of GaSe1-xSx (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 GaSe1-xSx (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 SSe, 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.
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Received: 08 January 2016
Revised: 06 April 2016
Accepted manuscript online:
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PACS:
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62.20.de
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(Elastic moduli)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Nr
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(Semiconductor compounds)
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78.20.Fm
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(Birefringence)
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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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Cite this article:
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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