Please use this identifier to cite or link to this item:
https://hdl.handle.net/20.500.11851/7748
Title: | Two-Dimensional Janus Semiconductor Bitecl and Bitebr Monolayers: a First-Principles Study on Their Tunable Electronic Properties Via an Electric Field and Mechanical Strain | Authors: | Bafekry, A. Karbasizadeh, S. Stampfl, C. Faraji, M. Hoat, D. M. Sarsari, I. Abdolhosseini Ghergherehchi, M. |
Keywords: | [No Keywords] | Publisher: | Royal Soc Chemistry | Abstract: | Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems. | URI: | https://doi.org/10.1039/d1cp01368h https://hdl.handle.net/20.500.11851/7748 |
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
37
checked on Dec 21, 2024
Page view(s)
74
checked on Dec 16, 2024
Google ScholarTM
Check
Altmetric
Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.