Please use this identifier to cite or link to this item:
|Title:||Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure||Authors:||Bafekry, A.
Jappor, H. R.
Feghhi, S. A. H.
|Keywords:||[No Keywords]||Issue Date:||2021||Publisher:||Nature Research||Abstract:||Sb2S3 and Sb2Se3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb2S3, Sb2Se3 and Sb2Te3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of Sb2S3, Sb2Se3 and Sb2Te3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb2S3, Sb2Se3 and Sb2Te3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped Sb2S3, Sb2Se3, and Sb2Te3, respectively. This study highlights the bright prospect for the application of Sb2S3, Sb2Se3 and Sb2Te3 nanosheets in novel electronic, optical and energy conversion systems.||URI:||https://doi.org/10.1038/s41598-021-89944-4
|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
checked on Sep 23, 2022
WEB OF SCIENCETM
checked on Sep 24, 2022
checked on Dec 26, 2022
Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.