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

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

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Title: Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study
Author: Tritsaris, Georgios; Malone, Brad D.; Kaxiras, Efthimios

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Citation: Tritsaris, Georgios A., Brad D. Malone, and Efthimios Kaxiras. 2013. “Optoelectronic Properties of Single-Layer, Double-Layer, and Bulk Tin Sulfide: A Theoretical Study.” Journal of Applied Physics 113 (23) (June 21): 233507. doi:10.1063/1.4811455.
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Abstract: 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 ∼55 meV/1% strain).
Published Version: 10.1063/1.4811455
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:33371487
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