TY - JOUR

T1 - Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer

T2 - A first-principles study

AU - Bafekry, A.

AU - Yagmurcukardes, M.

AU - Shahrokhi, M.

AU - Ghergherehchi, M.

AU - Kim, D.

AU - Mortazavi, B.

N1 - Funding Information: This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) ( NRF-2017R1A2B2011989 ). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X.Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453).

PY - 2021/2/28

Y1 - 2021/2/28

N2 - Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane sti ness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its sti ness reduces in BL-ZnSb.

AB - Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane sti ness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its sti ness reduces in BL-ZnSb.

KW - 2D materials

KW - Electro-optic properties

KW - First-principles calculations

KW - Mechanical properties

KW - Zinc Antimonide (ZnSb)

UR - http://www.scopus.com/inward/record.url?scp=85096036874&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2020.148289

DO - 10.1016/j.apsusc.2020.148289

M3 - Article

AN - SCOPUS:85096036874

VL - 540

JO - Applied surface science

JF - Applied surface science

SN - 0169-4332

M1 - 148289

ER -