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

authored by

Bohayra Mortazavi, Fazel Shojaei, Mehmet Yagmurcukardes, Meysam Makaremi, Xiaoying Zhuang

Abstract

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.

Organisation(s)

Institute of Photonics
PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines

External Organisation(s)

Persian Gulf University
İzmir Institute of Technology
Tongji University

Type

Article

Journal

ENERGIES

Volume

15

ISSN

1996-1073

Publication date

28.07.2022

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment, Building and Construction, Fuel Technology, Engineering (miscellaneous), Energy Engineering and Power Technology, Energy (miscellaneous), Control and Optimization, Electrical and Electronic Engineering

Sustainable Development Goals

SDG 7 - Affordable and Clean Energy

Electronic version(s)

https://doi.org/10.3390/en15155479 (Access: Open)