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

发布时间：2018-03-18 19:14

本文选题：硒化锡　切入点：硫化锡　出处：《中国科学院大学学报》2017年01期 　论文类型：期刊论文

【摘要】：硒化锡(Sn Se)和硫化锡(Sn S)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 e V变到1.03 e V,硫化锡的带隙从0.85 e V变到1.41 e V,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。
[Abstract]:Sn-Se) and Sn-S2SO4 are thermoelectric and optoelectronic materials with wide application prospects. The mechanical properties and energy band structures of Sn-Se and Sn-S2SO4 are systematically studied by first principle method. It is found that these properties are anisotropic. The strain strain curve, Young's modulus, phonon spectrum are calculated. It is found that tin selenide and tin sulphide are tensile expansion materials with negative Poisson's rate, which can be used in sensor, biomedical and other fields. The band gap of tin selenide changed from 0.7 EV to 1.03 EV, and the band gap of tin sulfide changed from 0.85 EV to 1.41 EV, indicating that strain is an effective method to control the conversion efficiency of solar-energy between tin selenide and stannous sulfide.
【作者单位】：中国科学院大学物理科学学院;中国科学院大学材料科学与光电技术学院;
【基金】：国家自然科学基金(11574309) 国家重点基础研究发展(973)计划项目(2012CB932901)资助
【分类号】：O482

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