Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure

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Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A. et al.: Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure. In: Scientific Reports 11 (2021), Nr. 1, 10366. DOI: https://doi.org/10.1038/s41598-021-89944-4

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Abstract: 
Sb 2S 3 and Sb 2Se 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 2S 3, Sb 2Se 3 and Sb 2Te 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 2S 3, Sb 2Se 3 and Sb 2Te 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 2S 3, Sb 2Se 3 and Sb 2Te 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 2S 3, Sb 2Se 3, and Sb 2Te 3, respectively. This study highlights the bright prospect for the application of Sb 2S 3, Sb 2Se 3 and Sb 2Te 3 nanosheets in novel electronic, optical and energy conversion systems. © 2021, The Author(s).
License of this version: CC BY 4.0 Unported
Document Type: Article
Publishing status: publishedVersion
Issue Date: 2021
Appears in Collections:Fakultät für Mathematik und Physik

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1 image of flag of United States United States 19 35.85%
2 image of flag of Germany Germany 16 30.19%
3 image of flag of Netherlands Netherlands 5 9.43%
4 image of flag of China China 5 9.43%
5 image of flag of Switzerland Switzerland 2 3.77%
6 image of flag of Vietnam Vietnam 1 1.89%
7 image of flag of Taiwan Taiwan 1 1.89%
8 image of flag of India India 1 1.89%
9 image of flag of Indonesia Indonesia 1 1.89%
10 image of flag of Spain Spain 1 1.89%
    other countries 1 1.89%

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