dc.identifier.uri |
http://dx.doi.org/10.15488/12335 |
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dc.identifier.uri |
https://www.repo.uni-hannover.de/handle/123456789/12434 |
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dc.contributor.author |
Bafekry, A.
|
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dc.contributor.author |
Mortazavi, B.
|
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dc.contributor.author |
Faraji, M.
|
|
dc.contributor.author |
Shahrokhi, M.
|
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dc.contributor.author |
Shafique, A.
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dc.contributor.author |
Jappor, H.R.
|
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dc.contributor.author |
Nguyen, C.
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dc.contributor.author |
Ghergherehchi, M.
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dc.contributor.author |
Feghhi, S.A.H.
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dc.date.accessioned |
2022-06-27T04:36:58Z |
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dc.date.available |
2022-06-27T04:36:58Z |
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dc.date.issued |
2021 |
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dc.identifier.citation |
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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dc.description.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). |
eng |
dc.language.iso |
eng |
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dc.publisher |
London : Nature Publishing Group |
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dc.relation.ispartofseries |
Scientific Reports 11 (2021), Nr. 1 |
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dc.rights |
CC BY 4.0 Unported |
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dc.rights.uri |
https://creativecommons.org/licenses/by/4.0/ |
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dc.subject |
Sb2se3 thin-film |
eng |
dc.subject |
optical-properties |
eng |
dc.subject |
single-layer |
eng |
dc.subject |
solar-cells |
eng |
dc.subject |
topological insulators |
eng |
dc.subject |
molecular-dynamics |
eng |
dc.subject |
1st principles |
eng |
dc.subject |
performance |
eng |
dc.subject |
exfoliation |
eng |
dc.subject |
graphene |
eng |
dc.subject.ddc |
500 | Naturwissenschaften
|
ger |
dc.subject.ddc |
600 | Technik
|
ger |
dc.title |
Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure |
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dc.type |
Article |
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dc.type |
Text |
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dc.relation.essn |
2045-2322 |
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dc.relation.doi |
https://doi.org/10.1038/s41598-021-89944-4 |
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dc.bibliographicCitation.issue |
1 |
|
dc.bibliographicCitation.volume |
11 |
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dc.bibliographicCitation.firstPage |
10366 |
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dc.description.version |
publishedVersion |
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tib.accessRights |
frei zug�nglich |
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