Computational study of borophene/boron nitride (B/BN) interface as a promising gas sensor for industrial affiliated gasses

Abstract

This study was planned to probe the adsorption properties of industrial affiliated gases CO, NO, CO 2 , NO 2, and NH 3 on the surface of Borophene/Boron Nitride (B/BN) interface for gas sensing applications. The investigations carried out using density functional theory (DFT) and involving the van der Waals dispersion revealed that all studied gas molecules except CO 2 showed chemisorption behavior. Fascinatingly, the computed energies of adsorption are favourable than borophene as well as other reported 2D materials . The electronic properties are improved for the interface than the pristine borophene and the metallic character remained preserved after adsorption of the gases. Moreover, validation of stronger binding is done with the help of Hirshfeld charge analysis. The calculations exhibited significant change in the transmission for the interface when compared with the pristine interface. In this study, we analyzed the adsorption energies, adsorption configurations, and charge transfer, electronic density of states, transmission properties, vibrational frequencies, and effect of humidity of the mentioned systems. The outcomes of the work are expected to strengthen the plausibility of (B/BN) interface-based gas sensing device. • An interface of borophene and boron nitride (B/BN) is found to be the potential candidate for the adsorption of different industril affiliated gases (CO, CO 2 , NO, NO 2 and NH 3 ) for gas sensing application. • Different favourable and suitable adsorption sites were established for the adsorption of gases. Our results showed the chemisorption behavior for all gases except CO 2 gas. • NO 2 has highest adsorption energy −4 eV and CO 2 has lowest adsorption energy −1.8 eV. • The proposed B/BN interface appeared as outstanding material for gas sensing properties even in the humidity condition. • Density of states (DOS) are also investigated and by comparing DOS of interface with pristine borophene it is cleared that interface improved the electronic properties. After the adsorption of gases on the interface, states are hybridized and peaks are broadened that is good for sensing properties.