Mechanical responses of borophene sheets: A first-principles study

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.

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