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

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • A. Bafekry
  • B. Mortazavi
  • M. Faraji
  • M. Shahrokhi
  • A. Shafique
  • H. R. Jappor
  • C. Nguyen
  • M. Ghergherehchi
  • S. A.H. Feghhi

Organisationseinheiten

Externe Organisationen

  • Shahid Beheshti University
  • Universiteit Antwerpen (UAntwerpen)
  • TOBB University of Economics and Technology
  • University of Kurdistan
  • Lahore University of Management Sciences (LUMS)
  • University of Babylon
  • Le Quy Don Technical University
  • Sungkyunkwan University
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Aufsatznummer10366
FachzeitschriftScientific reports
Jahrgang11
Ausgabenummer1
PublikationsstatusVeröffentlicht - 14 Mai 2021

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.

ASJC Scopus Sachgebiete

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Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure. / Bafekry, A.; Mortazavi, B.; Faraji, M. et al.
in: Scientific reports, Jahrgang 11, Nr. 1, 10366, 14.05.2021.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Bafekry, A, Mortazavi, B, Faraji, M, Shahrokhi, M, Shafique, A, Jappor, HR, Nguyen, C, Ghergherehchi, M & Feghhi, SAH 2021, 'Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure', Scientific reports, Jg. 11, Nr. 1, 10366. https://doi.org/10.1038/s41598-021-89944-4
Bafekry, A., Mortazavi, B., Faraji, M., Shahrokhi, M., Shafique, A., Jappor, H. R., Nguyen, C., Ghergherehchi, M., & Feghhi, S. A. H. (2021). Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure. Scientific reports, 11(1), Artikel 10366. https://doi.org/10.1038/s41598-021-89944-4
Bafekry A, Mortazavi B, Faraji M, Shahrokhi M, Shafique A, Jappor HR et al. Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure. Scientific reports. 2021 Mai 14;11(1):10366. doi: 10.1038/s41598-021-89944-4
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title = "Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure",
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.",
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TY - JOUR

T1 - Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure

AU - Bafekry, A.

AU - Mortazavi, B.

AU - Faraji, M.

AU - Shahrokhi, M.

AU - Shafique, A.

AU - Jappor, H. R.

AU - Nguyen, C.

AU - Ghergherehchi, M.

AU - Feghhi, S. A.H.

N1 - Funding Information: This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2015M2B2A4033123).

PY - 2021/5/14

Y1 - 2021/5/14

N2 - 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.

AB - 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.

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U2 - 10.1038/s41598-021-89944-4

DO - 10.1038/s41598-021-89944-4

M3 - Article

C2 - 33990674

AN - SCOPUS:85105816243

VL - 11

JO - Scientific reports

JF - Scientific reports

SN - 2045-2322

IS - 1

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