Abstract
The adsorption characteristics of various gas molecules (H2, CO, NO) and transition metal atoms (Au, Cr) in respect of hexagonal boron nitride monolayers (hBN-MLs) were studied with computation and experimental methods. The obtained results show that the defective hBN-MLs strongly adsorbed H2 molecules and Cr atoms. This hints that those gas molecules and metal atoms play a leading role in the growth mechanism of hBN thin film deposition. This new finding provides a better understanding for the growth mechanism of hBN film using a physical vapor deposition technique with different gas mixtures and substrates. Moreover, the hBN films grew on Si(100) and Au/Cr bilayer substrates, this aims to exam the calculated data. The adsorption properties of hBN-MLs in respect of those gas molecules and transition metal atoms were exploited to convince that the defective hBN-MLs are also able to rectify some gases that are highly dependent on the density of B and N vacancies.
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