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- 2017
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
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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。
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