Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8178
Title: Electronic, optical and thermoelectric properties of a novel two-dimensional SbXY (X = Se, Te; Y = Br, I) family: ab initio perspective
Authors: Bafekry, A.
Faraji, M.
Fadlallah, M. M.
Hoat, D. M.
Jappor, H. R.
Sarsari, I. Abdolhosseini
Ghergherehchi, M.
Keywords: 1St Principles
Honeycomb-Like
1St-Principles
Sbsei
Exfoliation
Performance
Monolayers
Graphene
Field
Issue Date: 2021
Publisher: Royal Soc Chemistry
Abstract: Recent developments in the synthesis of highly crystalline ultrathin BiTeX (X = Br, Cl) structures [Debarati Hajra et al., ACS Nano 14, 15626 (2020)] have led to the exploration of the atomic structure, dynamical stability, and electronic, optical, and thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) monolayers via density functional calculations. The calculated phonon spectrum, elastic stability conditions, and cohesive energy verified the stability of the studied SbXY monolayers. The mechanical properties reveal that all studied monolayers are stable and brittle. Based on PBE (PBE + SOC) functional calculations, the SbXY monolayers are semiconductors with indirect bandgaps. The calculated bandgaps using HSE (HSE + SOC) for SbSeBr, SbSeI, SbTeBr, and SbTeI monolayers are between 1.45 and 1.91 eV, which are appealing for applications in nanoelectronic devices. The signature of the Rashba effect appears in the SbXY monolayer. The SbXY monolayers are visible-light active. Hole doping can be an efficient way to increase the electricity production of SbXY monolayers from waste heat energy. This study suggests that SbXY (X = Se, Te; Y = Br, I) monolayers represent promising new electronic, optical, and energy conversion systems.
URI: https://doi.org/10.1039/d1cp03706d
https://hdl.handle.net/20.500.11851/8178
ISSN: 1463-9076
1463-9084
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
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

5
checked on Jul 14, 2022

Page view(s)

12
checked on Aug 15, 2022

Google ScholarTM

Check

Altmetric


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