材料科学
双层
热电效应
带隙
光电子学
单层
凝聚态物理
磷烯
半导体
电子迁移率
直接和间接带隙
电子能带结构
作者
Asadollah Bafekry,Mehmet Yagmurcukardes,Masoud Shahrokhi,M. Ghergherehchi,D. Kim,Bohayra Mortazavi
标识
DOI:10.1016/j.apsusc.2020.148289
摘要
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.
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