Mechanical responses of borophene sheets: A first-principles study

Bohayra Mortazavi, Obaidur Rahaman, Arezoo Dianat, Timon Rabczuk

Research output: Contribution to journalArticlepeer-review

93 Citations (Scopus)

Abstract

Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide range of applications. Borophene is the boron atom 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 the 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 a remarkable elastic modulus in the range of 163-382 GPa nm and a 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.

Original languageEnglish
Pages (from-to)27405-27413
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number39
DOIs
Publication statusPublished - 2016

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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