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

verfasst von

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.

Organisationseinheit(en)

Institut für Photonik
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme

Externe Organisation(en)

Persian Gulf University
İzmir Yüksek Teknoloji Enstitüsü
Tongji University

Typ

Artikel

Journal

ENERGIES

Band

15

ISSN

1996-1073

Publikationsdatum

28.07.2022

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Erneuerbare Energien, Nachhaltigkeit und Umwelt, Bauwesen, Feuerungstechnik, Ingenieurwesen (sonstige), Energieanlagenbau und Kraftwerkstechnik, Energie (sonstige), Steuerung und Optimierung, Elektrotechnik und Elektronik

Ziele für nachhaltige Entwicklung

SDG 7 – Erschwingliche und saubere Energie

Elektronische Version(en)

https://doi.org/10.3390/en15155479 (Zugang: Offen)