Exploring novel phase of tin sulfide for photon/energy harvesting materials
Exploring novel phase of tin sulfide for photon/energy harvesting materials
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探索用于光子/能量收集材料的硫化锡新相
DOI：
10.1016/j.solener.2018.05.006
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发表时间：
2018-07
期刊：
影响因子：
6.7
通讯作者：
Chuanbo Li
中科院分区：
文献类型：
--
作者：
Sajid Ur Rehmana;Faheem K. Butt Bakhtiar Ul Haq;Salem AlFaify W;Chuanbo Li
最近发现的新型π-SnS（立方相）由于其适合于多种光电器件和热电应用的性质而受到广泛关注。采用密度泛函理论（DFT）中的局域密度近似（LDA）和广义梯度近似（GGA）结合超软赝势（UPP）方法研究了π-SnS的结构、电子、光学和弹性性质.其结构性质与前人的研究结果具有较好的一致性。能带结构研究表明，其性质是间接的，带隙为1.073/1.37 eV（LDA/GGA）。计算的弹性常数满足玻恩稳定性准则，这是根据我们的知识第一次确定。在Voigt-Reuss-Hill近似的基础上，确定了体积模量、剪切模量、杨氏模量、泊松比、拉梅系数、平均声速和德拜温度。在LDA/GGA模型中，体积弹性模量为55.32/20.98GPa，与Birch-Murnaghan状态方程（EOS）的计算结果吻合较好。体模量、剪切模量和杨氏模量的二维和三维表面可视化表明π-SnS是弹性各向异性的。在LDA/GGA中，德拜温度（θD）估计为361.01/299.39K。由于π-SnS的德拜温度（θD）相对于α-SnS（θD <$270 K）较高，因此π-SnS的热导率较高。此外，首次计算了[1 0 0]、[1 1 0]和[1 1 1]方向的横波和纵波速度。从目前的研究来看，π-SnS可能是开发光电、热电和储能器件的合适候选者。
Recently discovered novel π-SnS (cubic phase) has gained much attention due to suitable nature for several optoelectronic devices and thermoelectric applications. Local density approximation (LDA) and generalized gradient approximation (GGA) with ultra-soft pseudo-potential (UPP) technique within density functional theory (DFT) are used to study the structural, electronic, optical, and elastic properties of π-SnS. The structural properties show good consistency with previous results. The band structure study shows that its nature is indirect with bandgap 1.073/1.37 eV (LDA/GGA). The calculated elastic constants satisfy the Born stability criteria which are determined for the first time as per our knowledge. On the basis of Voigt-Reuss-Hill approximation, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Lame’s coefficients, average sound velocity and Debye temperature are determined. In LDA/GGA the value of Bulk modulus is estimated 55.32/20.98 GPa, which is in good agreement to that calculated with Birch-Murnaghan equation of state (EOS). The 2D and 3D surface visualization of bulk, shear and Young’s moduli suggest that π-SnS is elastically anisotropic. In LDA/GGA the value of Debye temperature (θD) is estimated as 361.01/299.39 K. The thermal conductivity of π-SnS could be high due to high Debye temperature (θD) relative to α-SnS (θD∼ 270 K). Additionally, for the first time transversal and longitudinal wave velocities in [1 0 0], [1 1 0] and [1 1 1] directions are calculated. In the view of present studies π-SnS could be suitable candidate for exploitation in optoelectronic, thermoelectric and energy storage devices.
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