Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study

被引：127
|
作者：
Tritsaris, Georgios A. [1 ]
Malone, Brad D. [1 ]
Kaxiras, Efthimios [1 ,2 ]
机构：
[1] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA
[2] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA
来源：
JOURNAL OF APPLIED PHYSICS | 2013年 / 113卷 / 23期
基金：
美国国家科学基金会;
关键词：
OPTICAL-PROPERTIES; BAND-STRUCTURE; SOLAR-CELL; THIN-FILMS; QUASI-PARTICLE; SNS; PRESSURE; SPECTRA; FABRICATION; TRANSITION;
D O I：
10.1063/1.4811455
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
SnS is a metal monochalcogenide suitable for use as absorber material in thin film photovoltaic cells. Its structure is an orthorhombic crystal of weakly coupled layers, each layer consisting of strongly bonded Sn-S units. We use first-principles calculations to study model single-layer, double-layer, and bulk structures of SnS in order to elucidate its electronic structure. We find that the optoelectronic properties of the material can vary significantly with respect to the number of layers and the separation between them: the calculated band gap is wider for fewer layers (2.72 eV, 1.57 eV, and 1.07 eV for single-layer, double-layer, and bulk SnS, respectively) and increases with tensile strain along the layer stacking direction (by similar to 55 meV/1% strain). (C) 2013 AIP Publishing LLC.
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页数：8
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