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Computational study of hydrogen detection by borophene

Abstract

In this work we present a quantum-classical molecular dynamics study of hydrogen irradiation of a single corrugated boron sheet in the incident energy range of 0.25-100 eV and report the resulting reflection, adsorption, and transmission probability. For this we use self-consistent charge tight binding density functional theory. A comparison of the irradiation results with our previous study on hydrogen detection using graphene shows a significant increase in the adsorption probability and a lower reflection rate for borophene. We benchmark our method on the interaction potentials of hydrogen and the boron sheet with plane wave density functional theory validating our approach. We utilized the open boundary non-equilibrium Greens function method to obtain conductivity of borophene as a function of hydrogen coverage. For voltages up to 300 mV the systems have a linear volt-ampere characteristic and the resulting conductance decreases exponentially as a function of the hydrogen coverage. Our results suggest that borophene has favorable properties for its use as a hydrogen detector.

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Publication details

The article was received on 07 Mar 2017, accepted on 09 May 2017 and first published on 09 May 2017


Article type: Paper
DOI: 10.1039/C7TC00976C
Citation: J. Mater. Chem. C, 2017, Accepted Manuscript
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    Computational study of hydrogen detection by borophene

    M. Novotny, F. J. Dominguez and P. Krstic, J. Mater. Chem. C, 2017, Accepted Manuscript , DOI: 10.1039/C7TC00976C

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