Adsorption of the Gas Molecules NH3, NO, NO2, and CO on Borophene

Chieh-Szu Huang, Altynbek Murat, Vasudeo Pandurang Babar, Enrique Montes Muñoz, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

78 Scopus citations


Two-dimensional materials can be utilized to detect gas molecules in low concentration due to their high surface-to-volume ratios. In this respect, we investigate in the present work recently fabricated borophene, two-dimensional B, which has buckled and line-defective phases. Both are systematically studied for four gas molecules: NH, NO, NO, and CO. In each case, the adsorption energy is found to be high and borophene develops distinct wrinkles. Our results provide a thorough understanding of the interaction between borophene and the gas molecules. An excellent performance of borophene as gas sensor is demonstrated by simulating the material's transport characteristics by means of the nonequilibrium Green's function method.
Original languageEnglish (US)
Pages (from-to)14665-14670
Number of pages6
JournalThe Journal of Physical Chemistry C
Issue number26
StatePublished - Jun 15 2018

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.


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