收稿日期: 2016-04-08
修回日期: 2016-05-05
网络出版日期: 2017-01-15
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
Received date: 2016-04-08
Revised date: 2016-05-05
Online published: 2017-01-15
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 . DOI: 10.7523/j.issn.2095-6134.2017.01.002
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
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