Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/7305
Title: Prediction of two-dimensional bismuth-based chalcogenides Bi2X3(X = S, Se, Te) monolayers with orthorhombic structure: a first-principles study
Authors: Bafekry, A.
Faraji, M.
Fadlallah, M. M.
Jappor, H. R.
Hieu, N. N.
Ghergherehchi, M.
Gogova, D.
Keywords: monolayers
nanosheets
DFT
bismuth-based chalcogenides
optoelectronics
energy conversion devices
Issue Date: 2021
Publisher: IOP Publishing Ltd
Abstract: First-principles calculation is a very powerful tool for discovery and design of novel two-dimensional materials with unique properties needed for the next generation technology. Motivated by the successful preparation of Bi2S3 nanosheets with orthorhombic structure in the last year, herein we gain a deep theoretical insight into the crystal structure, stability, electronic and optical properties of Bi2X3 (X = S, Se, Te) monolayers of orthorhombic phase employing the first-principles calculations. The Molecular dynamics study, phonon spectra, criteria for elastic stability, and cohesive energy results confirm the desired stability of the Bi2X3 monolayers. From S, to Se and Te, the work function value as well as stability of the systems decrease due to the decline in electronegativity. Mechanical properties study reveals that Bi2X3 monolayers have brittle nature. The electronic bandgap values of Bi2S3, Bi2Se3 and Bi2Te3 monolayers are predicted by the HSE06 functional to be 2.05, 1.20 and 1.16 eV, respectively. By assessing the optical properties, it has been found that Bi2X3 monolayers can absorb ultraviolet light. The high in-plane optical anisotropy offers an additional degree of freedom in the design of optical devices. The properties revealed in our survey will stimulate and inspire the search for new approaches of orthorhombic Bi2X3 (X = S, Se, Te) monolayers synthesis and properties manipulation for fabrication of novel nanoelectronic and optoelectronic devices.
URI: https://doi.org/10.1088/1361-6463/ac118c
https://hdl.handle.net/20.500.11851/7305
ISSN: 0022-3727
1361-6463
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

Show full item record

CORE Recommender

WEB OF SCIENCETM
Citations

18
checked on Sep 24, 2022

Page view(s)

6
checked on Dec 26, 2022

Google ScholarTM

Check

Altmetric


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