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 journalArticle

28 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
Externally publishedYes

Fingerprint

Hydrides
Electronic properties
Thermal conductivity
Optical properties
Boron
Nanoelectronics
Energy gap
Tensile strength
Elastic moduli
Polarization
Atoms
Temperature
Hot Temperature
Direction compound

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Mortazavi, B., Makaremi, M., Shahrokhi, M., Raeisi, M., Singh, C. V., Rabczuk, T., & Pereira, L. F. C. (2018). Borophene hydride: A stiff 2D material with high thermal conductivity and attractive optical and electronic properties. Nanoscale, 10(8), 3759-3768. https://doi.org/10.1039/c7nr08725j

Borophene hydride : A stiff 2D material with high thermal conductivity and attractive optical and electronic properties. / Mortazavi, Bohayra; Makaremi, Meysam; Shahrokhi, Masoud; Raeisi, Mostafa; Singh, Chandra Veer; Rabczuk, Timon; Pereira, Luiz Felipe C.

In: Nanoscale, Vol. 10, No. 8, 28.02.2018, p. 3759-3768.

Research output: Contribution to journalArticle

Mortazavi, B, Makaremi, M, Shahrokhi, M, Raeisi, M, Singh, CV, Rabczuk, T & Pereira, LFC 2018, 'Borophene hydride: A stiff 2D material with high thermal conductivity and attractive optical and electronic properties', Nanoscale, vol. 10, no. 8, pp. 3759-3768. https://doi.org/10.1039/c7nr08725j
Mortazavi B, Makaremi M, Shahrokhi M, Raeisi M, Singh CV, Rabczuk T et al. Borophene hydride: A stiff 2D material with high thermal conductivity and attractive optical and electronic properties. Nanoscale. 2018 Feb 28;10(8):3759-3768. https://doi.org/10.1039/c7nr08725j
Mortazavi, Bohayra ; Makaremi, Meysam ; Shahrokhi, Masoud ; Raeisi, Mostafa ; Singh, Chandra Veer ; Rabczuk, Timon ; Pereira, Luiz Felipe C. / Borophene hydride : A stiff 2D material with high thermal conductivity and attractive optical and electronic properties. In: Nanoscale. 2018 ; Vol. 10, No. 8. pp. 3759-3768.
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