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Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain

Using first-principles density-functional theory simulations, we explore the effects of hydrogenation and strain on the mechanical, electronic and transport properties of two-dimensional ZnSb monolayers. We find that the fully hydrogenated ZnSb monolayer exhibits large mechanical anisotropy between...

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Autores principales: Guan, Zhizi, Yang, Wei, Wang, Hongfa, Wang, Hailong, Li, Junwen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8979137/
https://www.ncbi.nlm.nih.gov/pubmed/35425290
http://dx.doi.org/10.1039/d1ra08619g
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author Guan, Zhizi
Yang, Wei
Wang, Hongfa
Wang, Hailong
Li, Junwen
author_facet Guan, Zhizi
Yang, Wei
Wang, Hongfa
Wang, Hailong
Li, Junwen
author_sort Guan, Zhizi
collection PubMed
description Using first-principles density-functional theory simulations, we explore the effects of hydrogenation and strain on the mechanical, electronic and transport properties of two-dimensional ZnSb monolayers. We find that the fully hydrogenated ZnSb monolayer exhibits large mechanical anisotropy between armchair and zigzag directions and the biaxial tensile strain reduces the anisotropy. In addition, we find that the hydrogenation can induce a metal-to-semiconductor transition with a direct band gap of 1.12 (1.92) eV using the PBE (HSE) functional. With biaxial strains, the band gaps decrease monotonically and remain direct for strains smaller than 5%. Moreover, large transport anisotropy is demonstrated by computing the effective masses of charge carriers along the asymmetric armchair and zigzag directions. We further reveal that strain can significantly tune the effective masses and a 3% strain can even switch the effective transport direction for holes. Our simulations suggest that the hydrogenated ZnSb monolayer is a promising candidate for electronic and opto-electronic applications with controllable modification via strain engineering.
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spelling pubmed-89791372022-04-13 Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain Guan, Zhizi Yang, Wei Wang, Hongfa Wang, Hailong Li, Junwen RSC Adv Chemistry Using first-principles density-functional theory simulations, we explore the effects of hydrogenation and strain on the mechanical, electronic and transport properties of two-dimensional ZnSb monolayers. We find that the fully hydrogenated ZnSb monolayer exhibits large mechanical anisotropy between armchair and zigzag directions and the biaxial tensile strain reduces the anisotropy. In addition, we find that the hydrogenation can induce a metal-to-semiconductor transition with a direct band gap of 1.12 (1.92) eV using the PBE (HSE) functional. With biaxial strains, the band gaps decrease monotonically and remain direct for strains smaller than 5%. Moreover, large transport anisotropy is demonstrated by computing the effective masses of charge carriers along the asymmetric armchair and zigzag directions. We further reveal that strain can significantly tune the effective masses and a 3% strain can even switch the effective transport direction for holes. Our simulations suggest that the hydrogenated ZnSb monolayer is a promising candidate for electronic and opto-electronic applications with controllable modification via strain engineering. The Royal Society of Chemistry 2022-01-20 /pmc/articles/PMC8979137/ /pubmed/35425290 http://dx.doi.org/10.1039/d1ra08619g Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Guan, Zhizi
Yang, Wei
Wang, Hongfa
Wang, Hailong
Li, Junwen
Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain
title Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain
title_full Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain
title_fullStr Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain
title_full_unstemmed Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain
title_short Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain
title_sort direct band gap and anisotropic transport of znsb monolayers tuned by hydrogenation and strain
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8979137/
https://www.ncbi.nlm.nih.gov/pubmed/35425290
http://dx.doi.org/10.1039/d1ra08619g
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