First-principles investigation of the effects of strain on elastic, thermal, and optical properties of CuGaTe2

doi:10.1088/1674-1056/26/6/067103

Abstract Based on the density functional theory, the influences of strain on structural, elastic, thermal and optical properties of CuGaTe₂ are discussed in detail. It is found that the tensile strain on CuGaTe₂ is beneficial to the decrease of lattice thermal conductivity by reducing the mean sound velocity and Debye temperature. Moreover, all strained and unstrained CuGaTe₂ exhibit rather similar optical characters. But the tensile strain improves the ability to absorb sunlight in the visible range. These research findings can give hints for designing thermoelectric and photovoltaic devices.

Keywords: elastic constants thermal properties optical properties first-principles

Received: 19 January 2017
Revised: 16 March 2017
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)
	72.20.Pa	(Thermoelectric and thermomagnetic effects)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11304105).

Corresponding Authors: Li Xue
E-mail: xueli0610@163.com

Cite this article:

Li Xue(薛丽), Yi-Ming Ren(任一鸣), Jun-Rong He(何俊荣), Si-Liu Xu(徐四六) First-principles investigation of the effects of strain on elastic, thermal, and optical properties of CuGaTe₂ 2017 Chin. Phys. B 26 067103

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First-principles investigation of the effects of strain on elastic, thermal, and optical properties of CuGaTe2

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First-principles investigation of the effects of strain on elastic, thermal, and optical properties of CuGaTe₂