Borophene hydride: A stiff 2D material with high thermal conductivity and attractive optical and electronic properties

Bohayra Mortazavi, Meysam Makaremi, Masoud Shahrokhi, Mostafa Raeisi, Chandra Veer Singh, Timon Rabczuk, Luiz Felipe C. Pereira

Research output: Contribution to journalArticlepeer-review

106 Citations (Scopus)

Abstract

Two-dimensional (2D) structures of boron atoms, so-called borophene, have recently attracted remarkable attention. In a recent exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we conducted extensive first-principles calculations to explore the mechanical, thermal conduction, electronic and optical responses of borophene hydride. The mechanical response of borophene hydride was found to be anisotropic, with an elastic modulus of 131 N m-1 and a high tensile strength of 19.9 N m-1 along the armchair direction. Notably, it was shown that by applying mechanical loading the metallic electronic character of borophene hydride can be altered to direct band-gap semiconducting, very appealing for application in nanoelectronics. The absorption edge of the imaginary part of the dielectric function was found to occur in the visible range of light for parallel polarization. Finally, it was estimated that this novel 2D structure at room temperature can exhibit high thermal conductivities of 335 W mK-1 and 293 W mK-1 along the zigzag and armchair directions, respectively. Our study confirms that borophene hydride shows an outstanding combination of interesting mechanical, electronic, optical and thermal conduction properties, which are promising for the design of novel nanodevices.

Original languageEnglish
Pages (from-to)3759-3768
Number of pages10
JournalNanoscale
Volume10
Issue number8
DOIs
Publication statusPublished - 2018 Feb 28

Bibliographical note

Funding Information:
B. M. and T. R. greatly acknowledge financial support from the European Research Council for the COMBAT project (grant number 615132). C. V. S. and M. M. gratefully acknowledge financial support in part from the Natural Sciences and Engineering Council of Canada (NSERC) and University of Toronto, through a Connaught Global Challenge Award, and a Hart Professorship. L. F. C. P. acknowledges financial support from the CAPES for the project “Physical properties of nano-structured materials” (grant no. 3195/2014) via its Science Without Borders programme and provision of computational resources by the High Performance Computing Center (NPAD) at UFRN.

Funding Information:
B. M. and T. R. greatly acknowledge financial support from the European Research Council for the COMBAT project (grant number 615132). C. V. S. and M. M. gratefully acknowledge financial support in part from the Natural Sciences and Engineering Council of Canada (NSERC) and University of Toronto, through a Connaught Global Challenge Award, and a Hart Professorship. L. F. C. P. acknowledges financial support from the CAPES for the project "Physical properties of nanostructured materials" (grant no. 3195/2014) via its Science Without Borders programme and provision of computational resources by the High Performance Computing Center (NPAD) at UFRN.

Publisher Copyright:
© 2018 The Royal Society of Chemistry.

ASJC Scopus subject areas

  • General Materials Science

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