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- Title
Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure.
- Authors
Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H. R.; Nguyen, C.; Ghergherehchi, M.; Feghhi, S. A. H.
- Abstract
Sb 2 S 3 and Sb 2 Se 3 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 Sb 2 S 3 , Sb 2 Se 3 and Sb 2 Te 3 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 Sb 2 S 3 , Sb 2 Se 3 and Sb 2 Te 3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb 2 S 3 , Sb 2 Se 3 and Sb 2 Te 3 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 Sb 2 S 3 , Sb 2 Se 3 , and Sb 2 Te 3 , respectively. This study highlights the bright prospect for the application of Sb 2 S 3 , Sb 2 Se 3 and Sb 2 Te 3 nanosheets in novel electronic, optical and energy conversion systems.
- Subjects
AB initio quantum chemistry methods; ORTHORHOMBIC crystal system; VAN der Waals forces; ELECTRIC properties of monomolecular films; DENSITY functional theory; BOLTZMANN'S equation
- Publication
Scientific Reports, 2021, Vol 11, Issue 1, p1
- ISSN
2045-2322
- Publication type
Article
- DOI
10.1038/s41598-021-89944-4