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Mechanical responses of borophene sheets

A first-principles study

verfasst von
B Mortazavi, O Rahaman, A Dianat, T Rabczuk
Abstract

Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five different single-layer borophene sheets. In particular, we analyzed the effect of loading direction and point vacancy on the mechanical response of borophene. Moreover, we compared the thermal stabilities of the considered borophene systems. Based on the results of our modelling, borophene films depending on the atomic configurations and the loading direction can yield remarkable elastic modulus in the range of 163-382 GPa.nm and high ultimate tensile strength from 13.5 GPa.nm to around 22.8 GPa.nm at the corresponding strain from 0.1 to 0.21. Our study reveals the remarkable mechanical characteristics of borophene films.

Organisationseinheit(en)
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme
Externe Organisation(en)
Technische Universität Dresden
Typ
Artikel
Journal
Physical Chemistry Chemical Physics
Band
18
Seiten
27405-27413
Anzahl der Seiten
9
ISSN
1463-9076
Publikationsdatum
2016
Publikationsstatus
Veröffentlicht
ASJC Scopus Sachgebiete
Physik und Astronomie (insg.), Physikalische und Theoretische Chemie
Elektronische Version(en)
https://arxiv.org/abs/1703.06784 (Zugang: Offen)
https://doi.org/10.1039/C6CP03828J (Zugang: Geschlossen)