Details
| Original language | English |
|---|---|
| Article number | 148289 |
| Journal | Applied surface science |
| Volume | 540 |
| Early online date | 8 Nov 2020 |
| Publication status | Published - 28 Feb 2021 |
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.
Keywords
- 2D materials, Electro-optic properties, First-principles calculations, Mechanical properties, Zinc Antimonide (ZnSb)
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- General Physics and Astronomy
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Applied surface science, Vol. 540, 148289, 28.02.2021.
Research output: Contribution to journal › Article › Research › peer review
}
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 -