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

Abstract $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 and $$\hbox {Sb}_2\hbox {Se}_3$$ 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 $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2...

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Autores principales:	A. Bafekry, B. Mortazavi, M. Faraji, M. Shahrokhi, A. Shafique, H. R. Jappor, C. Nguyen, M. Ghergherehchi, S. A. H. Feghhi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2db6424981e344798d8b62cd1d64a0a7
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spelling	oai:doaj.org-article:2db6424981e344798d8b62cd1d64a0a72021-12-02T16:50:31ZAb initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure10.1038/s41598-021-89944-42045-2322https://doaj.org/article/2db6424981e344798d8b62cd1d64a0a72021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-89944-4https://doaj.org/toc/2045-2322Abstract $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 and $$\hbox {Sb}_2\hbox {Se}_3$$ 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 $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ 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 $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ 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 $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ 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 $$\hbox {Sb}_{{2}}\hbox {S}_{{3}}$$ Sb 2 S 3 , $$\hbox {Sb}_{{2}}\hbox {Se}_{{3}}$$ Sb 2 Se 3 , and $$\hbox {Sb}_{{2}}\hbox {Te}_{{3}}$$ Sb 2 Te 3 , respectively. This study highlights the bright prospect for the application of $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ Sb 2 Te 3 nanosheets in novel electronic, optical and energy conversion systems.A. BafekryB. MortazaviM. FarajiM. ShahrokhiA. ShafiqueH. R. JapporC. NguyenM. GhergherehchiS. A. H. FeghhiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q A. Bafekry B. Mortazavi M. Faraji M. Shahrokhi A. Shafique H. R. Jappor C. Nguyen M. Ghergherehchi S. A. H. Feghhi Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure
description	Abstract $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 and $$\hbox {Sb}_2\hbox {Se}_3$$ 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 $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ 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 $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ 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 $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ 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 $$\hbox {Sb}_{{2}}\hbox {S}_{{3}}$$ Sb 2 S 3 , $$\hbox {Sb}_{{2}}\hbox {Se}_{{3}}$$ Sb 2 Se 3 , and $$\hbox {Sb}_{{2}}\hbox {Te}_{{3}}$$ Sb 2 Te 3 , respectively. This study highlights the bright prospect for the application of $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ Sb 2 Te 3 nanosheets in novel electronic, optical and energy conversion systems.
format	article
author	A. Bafekry B. Mortazavi M. Faraji M. Shahrokhi A. Shafique H. R. Jappor C. Nguyen M. Ghergherehchi S. A. H. Feghhi
author_facet	A. Bafekry B. Mortazavi M. Faraji M. Shahrokhi A. Shafique H. R. Jappor C. Nguyen M. Ghergherehchi S. A. H. Feghhi
author_sort	A. Bafekry
title	Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure
title_short	Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure
title_full	Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure
title_fullStr	Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure
title_full_unstemmed	Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure
title_sort	ab initio prediction of semiconductivity in a novel two-dimensional sb2x3 (x= s, se, te) monolayers with orthorhombic structure
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/2db6424981e344798d8b62cd1d64a0a7
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Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure

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