Mechanical responses of borophene sheets: A first-principles study

TL;DR

This study uses first-principles calculations to explore the mechanical properties and thermal stability of various borophene sheets, revealing their high elastic modulus and tensile strength depending on structure and loading direction.

Contribution

It provides a detailed first-principles analysis of the mechanical responses of different borophene polymorphs, including effects of vacancies and loading directions.

Findings

Borophene exhibits elastic modulus of 163-382 GPa.nm.

High tensile strength of 13.5-22.8 GPa.nm.

Structural and loading direction significantly influence mechanical properties.

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.