A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS<sub>3</sub>, ZrSe<sub>3</sub> and ZrTe<sub>3</sub> Monolayers
In a recent advance, zirconium triselenide (ZrSe<sub>3</sub>) nanosheets with anisotropic and strain-tunable excitonic response were experimentally fabricated. Motivated by the aforementioned progress, we conduct first-principle calculations to explore the structural, dynamic, Raman resp...
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MDPI AG
2022-07-01
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| Online Access: | https://www.mdpi.com/1996-1073/15/15/5479 |
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| author | Bohayra Mortazavi Fazel Shojaei Mehmet Yagmurcukardes Meysam Makaremi Xiaoying Zhuang |
| author_facet | Bohayra Mortazavi Fazel Shojaei Mehmet Yagmurcukardes Meysam Makaremi Xiaoying Zhuang |
| author_sort | Bohayra Mortazavi |
| collection | DOAJ |
| description | In a recent advance, zirconium triselenide (ZrSe<sub>3</sub>) nanosheets with anisotropic and strain-tunable excitonic response were experimentally fabricated. Motivated by the aforementioned progress, we conduct first-principle calculations to explore the structural, dynamic, Raman response, electronic, single-layer exfoliation energies, and mechanical features of the ZrX<sub>3</sub> (X = S, Se, Te) monolayers. Acquired phonon dispersion relations reveal the dynamical stability of the ZrX<sub>3</sub> (X = S, Se, Te) monolayers. In order to isolate single-layer crystals from bulk counterparts, exfoliation energies of 0.32, 0.37, and 0.4 J/m<sup>2</sup> are predicted for the isolation of ZrS<sub>3</sub>, ZrSe<sub>3</sub>, and ZrTe<sub>3</sub> monolayers, which are comparable to those of graphene. ZrS<sub>3</sub> and ZrSe<sub>3</sub> monolayers are found to be indirect gap semiconductors, with HSE06 band gaps of 1.93 and 1.01 eV, whereas the ZrTe<sub>3</sub> monolayer yields a metallic character. It is shown that the ZrX<sub>3</sub> nanosheets are relatively strong, but with highly anisotropic mechanical responses. This work provides a useful vision concerning the critical physical properties of ZrX<sub>3</sub> (X = S, Se, Te) nanosheets. |
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| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-03-09T05:27:50Z |
| publishDate | 2022-07-01 |
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| series | Energies |
| spelling | doaj.art-ed5c6c7c0c5b4459866e0e3c0a4f23602023-12-03T12:35:21ZengMDPI AGEnergies1996-10732022-07-011515547910.3390/en15155479A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS<sub>3</sub>, ZrSe<sub>3</sub> and ZrTe<sub>3</sub> MonolayersBohayra Mortazavi0Fazel Shojaei1Mehmet Yagmurcukardes2Meysam Makaremi3Xiaoying Zhuang4Chair of Computational Science and Simulation Technology, Department of Mathematics and Physics, Leibniz Universität Hannover, Appelstraße 11, 30167 Hannover, GermanyDepartment of Chemistry, Faculty of Nano and Bioscience and Technology, Persian Gulf University, Bushehr 75169, IranDepartment of Photonics, Izmir Institute of Technology, 35430 Izmir, TurkeyIndependent Researcher, Whitehall, MI 49461, USAChair of Computational Science and Simulation Technology, Department of Mathematics and Physics, Leibniz Universität Hannover, Appelstraße 11, 30167 Hannover, GermanyIn a recent advance, zirconium triselenide (ZrSe<sub>3</sub>) nanosheets with anisotropic and strain-tunable excitonic response were experimentally fabricated. Motivated by the aforementioned progress, we conduct first-principle calculations to explore the structural, dynamic, Raman response, electronic, single-layer exfoliation energies, and mechanical features of the ZrX<sub>3</sub> (X = S, Se, Te) monolayers. Acquired phonon dispersion relations reveal the dynamical stability of the ZrX<sub>3</sub> (X = S, Se, Te) monolayers. In order to isolate single-layer crystals from bulk counterparts, exfoliation energies of 0.32, 0.37, and 0.4 J/m<sup>2</sup> are predicted for the isolation of ZrS<sub>3</sub>, ZrSe<sub>3</sub>, and ZrTe<sub>3</sub> monolayers, which are comparable to those of graphene. ZrS<sub>3</sub> and ZrSe<sub>3</sub> monolayers are found to be indirect gap semiconductors, with HSE06 band gaps of 1.93 and 1.01 eV, whereas the ZrTe<sub>3</sub> monolayer yields a metallic character. It is shown that the ZrX<sub>3</sub> nanosheets are relatively strong, but with highly anisotropic mechanical responses. This work provides a useful vision concerning the critical physical properties of ZrX<sub>3</sub> (X = S, Se, Te) nanosheets.https://www.mdpi.com/1996-1073/15/15/5479ZrSe<sub>3</sub>electronicmechanicalexfoliation energyphonon dispersion |
| spellingShingle | Bohayra Mortazavi Fazel Shojaei Mehmet Yagmurcukardes Meysam Makaremi Xiaoying Zhuang A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS<sub>3</sub>, ZrSe<sub>3</sub> and ZrTe<sub>3</sub> Monolayers Energies ZrSe<sub>3</sub> electronic mechanical exfoliation energy phonon dispersion |
| title | A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS<sub>3</sub>, ZrSe<sub>3</sub> and ZrTe<sub>3</sub> Monolayers |
| title_full | A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS<sub>3</sub>, ZrSe<sub>3</sub> and ZrTe<sub>3</sub> Monolayers |
| title_fullStr | A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS<sub>3</sub>, ZrSe<sub>3</sub> and ZrTe<sub>3</sub> Monolayers |
| title_full_unstemmed | A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS<sub>3</sub>, ZrSe<sub>3</sub> and ZrTe<sub>3</sub> Monolayers |
| title_short | A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS<sub>3</sub>, ZrSe<sub>3</sub> and ZrTe<sub>3</sub> Monolayers |
| title_sort | theoretical investigation on the physical properties of zirconium trichalcogenides zrs sub 3 sub zrse sub 3 sub and zrte sub 3 sub monolayers |
| topic | ZrSe<sub>3</sub> electronic mechanical exfoliation energy phonon dispersion |
| url | https://www.mdpi.com/1996-1073/15/15/5479 |
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