Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor
Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor
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DOI：
10.1063/1.4977868
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发表时间：
2017-03-01
期刊：
影响因子：
6.1
通讯作者：
Walsh, Aron
中科院分区：
文献类型：
--
作者：
Skelton, Jonathan M.;Burton, Lee A.;Walsh, Aron
SnS是下一代薄膜光伏器件的感兴趣的半导体。基态相具有正交（Pnma）晶体结构。电性能的各向异性与SnS太阳能电池的低性能有关。这些因素使得新的立方相（pi-SnS）具有巨大的实际意义。我们报道了最近解决的立方SnS的晶体结构（P2（1）3）的第一性原理的性质。π-SnS是声子稳定的，在对比的锌相，并位于2.2 kJ/mol以上的基态。它具有1.7 eV的电子带隙，带边态具有手性调制。(C)2017年作者。所有文章内容，除非另有说明，是根据知识共享署名（CC BY）许可证许可
SnS is a semiconductor of interest for next-generation thin-film photovoltaic devices. The ground-state phase is layered with an orthorhombic (Pnma) crystal structure. Anisotropy in the electrical properties has been linked to the low performance of SnS solar cells. These factors make a new cubic phase (pi-SnS) of immense practical interest. We report the properties of the recently solved crystal structure (P2(1)3) of cubic SnS from first-principles. pi-SnS is phonon stable, in contrast to the zincblende phase, and lies 2.2 kJ/mol above the ground state. It features an electronic bandgap of 1.7 eV with a chiral modulation of the band-edge states. (C) 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license