Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/11584
Title: Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study
Authors: Bafekry, A.
Shahrokhi, M.
Yağmurcukardeş, Mehmet
Gogova, D.
Ghergherehchi, M.
Akgenç, B.
Feghhi, S. A. H.
Keywords: Zinc antimonide
2D materials
Electro-optic properties
Functionalization
First-Principles calculations
Issue Date: 2021
Publisher: Elsevier
Abstract: Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices.
URI: https://doi.org/10.1016/j.susc.2020.121796
https://hdl.handle.net/11147/11584
ISSN: 0039-6028
1879-2758
Appears in Collections:Photonics / Fotonik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

Files in This Item:
File SizeFormat 
1-s2.0-S0039602820307603-main.pdf2.66 MBAdobe PDFView/Open
Show full item record



CORE Recommender

SCOPUSTM   
Citations

19
checked on Feb 16, 2024

WEB OF SCIENCETM
Citations

15
checked on Feb 26, 2024

Page view(s)

37,748
checked on Feb 26, 2024

Download(s)

176
checked on Feb 26, 2024

Google ScholarTM

Check




Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.