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Ultrahigh anisotropic carrier mobility in ZnSb monolayers functionalized with halogen atoms

The experimental fabrication of novel two-dimensional ZnSb inspires us to explore the tunability of its fundamental physical properties. In this work, we present the density functional theory simulations on the mechanical, electronic and transport properties of the two-dimensional ZnSb monolayers fu...

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Autores principales: Yang, Wei, Guan, Zhizi, Wang, Hongfa, Chen, Yongchao, 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/PMC9493468/
https://www.ncbi.nlm.nih.gov/pubmed/36320841
http://dx.doi.org/10.1039/d2ra04782a
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author Yang, Wei
Guan, Zhizi
Wang, Hongfa
Chen, Yongchao
Wang, Hailong
Li, Junwen
author_facet Yang, Wei
Guan, Zhizi
Wang, Hongfa
Chen, Yongchao
Wang, Hailong
Li, Junwen
author_sort Yang, Wei
collection PubMed
description The experimental fabrication of novel two-dimensional ZnSb inspires us to explore the tunability of its fundamental physical properties. In this work, we present the density functional theory simulations on the mechanical, electronic and transport properties of the two-dimensional ZnSb monolayers functionalized with halogen atoms. It is found that the halogen atoms prefer to form ionic bonds with Sb atoms and these ZnSbX (X = Cl, Br and I) monolayers are very flexible with Young's moduli ranging from 24.02 N m(−1) to 30.16 N m(−1) along the armchair and zigzag directions. The pristine ZnSb monolayer sheet exhibits metallic phase while the functionalization can lead to a metal-to-semiconductor transition with band gaps as large as 0.55 eV. The transport study reveals a large tunability with the hole mobility reaching 43.44 × 10(3) cm(2) V(−1) s(−1) along the armchair direction and the electron mobility as high as 36.99 × 10(3) cm(2) V(−1) s(−1) along the zigzag direction. In contrast, the electron mobility along the armchair direction and the hole mobility along the zigzag direction are of relatively small magnitude. The ultrahigh carrier mobility together with the directional anisotropy can boost the separation of photo-excited electron–hole pairs. The finite band gaps and exceptional transport property of ZnSbX monolayers render them new materials with promising applications in flexible optoelectronic and nanoelectronic devices.
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spelling pubmed-94934682022-10-31 Ultrahigh anisotropic carrier mobility in ZnSb monolayers functionalized with halogen atoms Yang, Wei Guan, Zhizi Wang, Hongfa Chen, Yongchao Wang, Hailong Li, Junwen RSC Adv Chemistry The experimental fabrication of novel two-dimensional ZnSb inspires us to explore the tunability of its fundamental physical properties. In this work, we present the density functional theory simulations on the mechanical, electronic and transport properties of the two-dimensional ZnSb monolayers functionalized with halogen atoms. It is found that the halogen atoms prefer to form ionic bonds with Sb atoms and these ZnSbX (X = Cl, Br and I) monolayers are very flexible with Young's moduli ranging from 24.02 N m(−1) to 30.16 N m(−1) along the armchair and zigzag directions. The pristine ZnSb monolayer sheet exhibits metallic phase while the functionalization can lead to a metal-to-semiconductor transition with band gaps as large as 0.55 eV. The transport study reveals a large tunability with the hole mobility reaching 43.44 × 10(3) cm(2) V(−1) s(−1) along the armchair direction and the electron mobility as high as 36.99 × 10(3) cm(2) V(−1) s(−1) along the zigzag direction. In contrast, the electron mobility along the armchair direction and the hole mobility along the zigzag direction are of relatively small magnitude. The ultrahigh carrier mobility together with the directional anisotropy can boost the separation of photo-excited electron–hole pairs. The finite band gaps and exceptional transport property of ZnSbX monolayers render them new materials with promising applications in flexible optoelectronic and nanoelectronic devices. The Royal Society of Chemistry 2022-09-22 /pmc/articles/PMC9493468/ /pubmed/36320841 http://dx.doi.org/10.1039/d2ra04782a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Yang, Wei
Guan, Zhizi
Wang, Hongfa
Chen, Yongchao
Wang, Hailong
Li, Junwen
Ultrahigh anisotropic carrier mobility in ZnSb monolayers functionalized with halogen atoms
title Ultrahigh anisotropic carrier mobility in ZnSb monolayers functionalized with halogen atoms
title_full Ultrahigh anisotropic carrier mobility in ZnSb monolayers functionalized with halogen atoms
title_fullStr Ultrahigh anisotropic carrier mobility in ZnSb monolayers functionalized with halogen atoms
title_full_unstemmed Ultrahigh anisotropic carrier mobility in ZnSb monolayers functionalized with halogen atoms
title_short Ultrahigh anisotropic carrier mobility in ZnSb monolayers functionalized with halogen atoms
title_sort ultrahigh anisotropic carrier mobility in znsb monolayers functionalized with halogen atoms
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9493468/
https://www.ncbi.nlm.nih.gov/pubmed/36320841
http://dx.doi.org/10.1039/d2ra04782a
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