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First-principles study on the electronic, optical, and transport properties of monolayer alpha- and beta-GeSe

TitleFirst-principles study on the electronic, optical, and transport properties of monolayer alpha- and beta-GeSe
Publication TypeJournal Article
Year of Publication2017
AuthorsXu, YF, Zhang, H, Shao, HZ, Ni, G, Li, J, Lu, HL, Zhang, RJ, Peng, B, Zhu, YY, Zhu, HY, Soukoulis, CM
JournalPhysical Review B
Volume96
Start Page245421
Issue24
Pagination11
Date Published12/2017
Type of ArticleArticle
ISBN Number2469-9950
Accession NumberWOS:000418616700005
Keywordsblack, Carbon, carrier mobility, Graphene, hole mobility, localization, nanoribbons, phosphorus, physics, semiconductor, theoretical prediction, thermal-conductivity
Abstract

The extraordinary properties and the novel applications of black phosphorene induce the research interest in the monolayer group-IV monochalcogenides. Here using first-principles calculations, we systematically investigate the electronic, transport, and optical properties of monolayer alpha- and beta-GeSe, revealing a direct band gap of 1.61 eV for monolayer alpha-GeSe and an indirect band gap of 2.47 eV for monolayer beta-GeSe. For monolayer beta-GeSe, the electronic/hole transport is anisotropic, with an extremely high electron mobility of 2.93 x 10(4) cm(2)/Vs along the armchair direction, comparable to that of black phosphorene. Furthermore, for beta-GeSe, robust band gaps nearly independent of the applied tensile strain along the armchair direction are observed. Both monolayer aand beta-GeSe exhibit anisotropic optical absorption in the visible spectrum.

DOI10.1103/PhysRevB.96.245421
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