TY - JOUR

T1 - A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers

AU - Mortazavi, Bohayra

AU - Shojaei, Fazel

AU - Yagmurcukardes, Mehmet

AU - Makaremi, Meysam

AU - Zhuang, Xiaoying

N1 - Funding Information: F.S. thanks the Persian Gulf University Research Council, Iran, for the support of this study. B.M. is thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources. Computational resources were partially provided by TUBITAKULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This research was funded by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). This work was partially supported by the BAGEP Award of the Science Academy with funding supplied by the Sevinc-Erdal Inonu Foundation.

PY - 2022/7/28

Y1 - 2022/7/28

N2 - In a recent advance, zirconium triselenide (ZrSe3) 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 ZrX3 (X = S, Se, Te) monolayers. Acquired phonon dispersion relations reveal the dynamical stability of the ZrX3 (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/m2 are predicted for the isolation of ZrS3, ZrSe3, and ZrTe3 monolayers, which are comparable to those of graphene. ZrS3 and ZrSe3 monolayers are found to be indirect gap semiconductors, with HSE06 band gaps of 1.93 and 1.01 eV, whereas the ZrTe3 monolayer yields a metallic character. It is shown that the ZrX3 nanosheets are relatively strong, but with highly anisotropic mechanical responses. This work provides a useful vision concerning the critical physical properties of ZrX3 (X = S, Se, Te) nanosheets.

AB - In a recent advance, zirconium triselenide (ZrSe3) 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 ZrX3 (X = S, Se, Te) monolayers. Acquired phonon dispersion relations reveal the dynamical stability of the ZrX3 (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/m2 are predicted for the isolation of ZrS3, ZrSe3, and ZrTe3 monolayers, which are comparable to those of graphene. ZrS3 and ZrSe3 monolayers are found to be indirect gap semiconductors, with HSE06 band gaps of 1.93 and 1.01 eV, whereas the ZrTe3 monolayer yields a metallic character. It is shown that the ZrX3 nanosheets are relatively strong, but with highly anisotropic mechanical responses. This work provides a useful vision concerning the critical physical properties of ZrX3 (X = S, Se, Te) nanosheets.

KW - electronic

KW - exfoliation energy

KW - mechanical

KW - phonon dispersion

KW - ZrSe

UR - http://www.scopus.com/inward/record.url?scp=85136512688&partnerID=8YFLogxK

U2 - 10.3390/en15155479

DO - 10.3390/en15155479

M3 - Article

AN - SCOPUS:85136512688

VL - 15

JO - ENERGIES

JF - ENERGIES

SN - 1996-1073

IS - 15

M1 - 5479

ER -