应变对硒化锡和硫化锡拉胀材料力学性质和能带结构的调控

doi:10.7523/j.issn.2095-6134.2017.01.002

中国科学院大学学报 ›› 2017, Vol. 34 ›› Issue (1): 8-14.DOI: 10.7523/j.issn.2095-6134.2017.01.002

应变对硒化锡和硫化锡拉胀材料力学性质和能带结构的调控

方武章¹, 张礼川², 闫清波², 郑庆荣¹, 苏刚¹

1 中国科学院大学物理科学学院, 北京 100049;
2 中国科学院大学材料科学与光电技术学院, 北京 100049

收稿日期:2016-04-08 修回日期:2016-05-05 发布日期:2017-01-15
通讯作者: 郑庆荣,E-mail:qrzheng@ucas.ac.cn;苏刚,E-mail:gsu@ucas.ac.cn
基金资助:
国家自然科学基金（11574309）和国家重点基础研究发展（973）计划项目（2012CB932901）资助

Effects of strain on mechanical and electronic properties of SnSe and SnS auxetic materials

FANG Wuzhang¹, ZHANG Lichuan², YAN Qingbo², ZHENG Qingrong¹, SU Gang¹

1 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China;
2 College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China

Received:2016-04-08 Revised:2016-05-05 Published:2017-01-15

摘要/Abstract

摘要：

硒化锡（SnSe）和硫化锡（SnS）是具有广泛应用前景的热电材料和光电材料。通过应用第一性原理方法，系统地研究硒化锡和硫化锡的力学性质和能带结构，探讨应变对其性质的影响。发现这些性质是各向异性的。计算应变-应变曲线、杨氏模量、声子谱、声速和应变下的能带结构。发现硒化锡和硫化锡是具有负泊松率的拉胀材料，它们可用于传感器和生物医学等领域；在Z方向施加单轴-5%到5%的应变时，硒化锡的带隙从0.7 eV变到1.03 eV，硫化锡的带隙从0.85 eV变到1.41 eV，表明应变是调控硒化锡和硫化锡太阳能转换效率的一种有效方法。

关键词: 硒化锡, 硫化锡, 第一性原理计算, 负泊松率, 应变调控

Abstract:

SnSe and SnS are promising thermoelectric and optoelectronic materials. By means of the first-principle calculations, we systematically calculate the mechanical properties and electronic structures of SnSe and SnS and also investigate the effects of strain on these properties. We find that these properties are anisotropic. We calculate the strain-strain curve, Young's modulus, phonon dispersion, sound velocity, and the band structures under strain. We find that SnSe and SnS are auxetic materials with negative Poisson ratio which can be used in sensor and biomedicine. When strain is applied along the Z direction from -5% to 5%, the band gap of SnSe changes from 0.7eV to 1.03eV while the band gap of SnS changes from 0.85eV to 1.41eV, which indicates that strain is an effective method for improving the conversion efficiencies of SnSe and SnS as solar cell materials.

Key words: SnSe, SnS, first-principle calculations, negative Poisson ratio, strain engineering

中图分类号:

方武章, 张礼川, 闫清波, 郑庆荣, 苏刚. 应变对硒化锡和硫化锡拉胀材料力学性质和能带结构的调控[J]. 中国科学院大学学报, 2017, 34(1): 8-14.

FANG Wuzhang, ZHANG Lichuan, YAN Qingbo, ZHENG Qingrong, SU Gang. Effects of strain on mechanical and electronic properties of SnSe and SnS auxetic materials[J]. , 2017, 34(1): 8-14.

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应变对硒化锡和硫化锡拉胀材料力学性质和能带结构的调控

Effects of strain on mechanical and electronic properties of SnSe and SnS auxetic materials

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