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

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

中国物理B ›› 2017, Vol. 26 ›› Issue (6): 67103-067103.doi: 10.1088/1674-1056/26/6/067103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

Li Xue(薛丽), Yi-Ming Ren(任一鸣), Jun-Rong He(何俊荣), Si-Liu Xu(徐四六)

School of Electronic and Information Engineering, Hubei University of Science and Technology, Xianning 437100, China

收稿日期:2017-01-19 修回日期:2017-03-16 出版日期:2017-06-05 发布日期:2017-06-05
通讯作者: Li Xue E-mail:xueli0610@163.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11304105).

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

Li Xue(薛丽), Yi-Ming Ren(任一鸣), Jun-Rong He(何俊荣), Si-Liu Xu(徐四六)

School of Electronic and Information Engineering, Hubei University of Science and Technology, Xianning 437100, China

Received:2017-01-19 Revised:2017-03-16 Online:2017-06-05 Published:2017-06-05
Contact: Li Xue E-mail:xueli0610@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11304105).

摘要/Abstract

摘要： 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.

关键词: elastic constants, thermal properties, optical properties, first-principles

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.

Key words: elastic constants, thermal properties, optical properties, first-principles

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.15.Nc (Total energy and cohesive energy calculations) 72.20.Pa (Thermoelectric and thermomagnetic effects)

薛丽, 任一鸣, 何俊荣, 徐四六. First-principles investigation of the effects of strain on elastic, thermal, and optical properties of CuGaTe₂[J]. 中国物理B, 2017, 26(6): 67103-067103.

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[J]. Chin. Phys. B, 2017, 26(6): 67103-067103.

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

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

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