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

A first-principles study

authored by

A. Bafekry, M. Yagmurcukardes, M. Shahrokhi, M. Ghergherehchi, D. Kim, B. Mortazavi

Abstract

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.

Organisation(s)

Institute of Photonics
PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines

External Organisation(s)

Guilan University
University of Antwerp (UAntwerpen)
University of Kurdistan
Sungkyunkwan University
University of Texas at Dallas

Type

Article

Journal

Applied surface science

Volume

540

ISSN

0169-4332

Publication date

28.02.2021

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

General Chemistry, Condensed Matter Physics, General Physics and Astronomy, Surfaces and Interfaces, Surfaces, Coatings and Films

Electronic version(s)

https://doi.org/10.1016/j.apsusc.2020.148289 (Access: Closed)