A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS 3, ZrSe 3 and ZrTe 3 Monolayers

Bohayra Mortazavi, Fazel Shojaei, Mehmet Yagmurcukardes, Meysam Makaremi and Xiaoying Zhuang
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Bohayra Mortazavi: Chair of Computational Science and Simulation Technology, Department of Mathematics and Physics, Leibniz Universität Hannover, Appelstraße 11, 30167 Hannover, Germany
Fazel Shojaei: Department of Chemistry, Faculty of Nano and Bioscience and Technology, Persian Gulf University, Bushehr 75169, Iran
Mehmet Yagmurcukardes: Department of Photonics, Izmir Institute of Technology, 35430 Izmir, Turkey
Meysam Makaremi: Independent Researcher, Whitehall, MI 49461, USA
Xiaoying Zhuang: Chair of Computational Science and Simulation Technology, Department of Mathematics and Physics, Leibniz Universität Hannover, Appelstraße 11, 30167 Hannover, Germany

Energies, 2022, vol. 15, issue 15, 1-10

Abstract: In a recent advance, zirconium triselenide (ZrSe 3 ) 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 3 (X = S, Se, Te) monolayers. Acquired phonon dispersion relations reveal the dynamical stability of the ZrX 3 (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 2 are predicted for the isolation of ZrS 3 , ZrSe 3 , and ZrTe 3 monolayers, which are comparable to those of graphene. ZrS 3 and ZrSe 3 monolayers are found to be indirect gap semiconductors, with HSE06 band gaps of 1.93 and 1.01 eV, whereas the ZrTe 3 monolayer yields a metallic character. It is shown that the ZrX 3 nanosheets are relatively strong, but with highly anisotropic mechanical responses. This work provides a useful vision concerning the critical physical properties of ZrX 3 (X = S, Se, Te) nanosheets.

Keywords: ZrSe 3; electronic; mechanical; exfoliation energy; phonon dispersion (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2022
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