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)