Gas Molecules Adsorption on β₁₂ Borophene Nanoribbons and Nanosheets for the Gas Sensor Applications

This article investigates the physical properties of surface adsorption of HCl, C2N2, and CNCl gas molecules on zigzag nanoribbons and nanosheets of <tex-math notation="LaTeX">β _12 </tex-math> borophene using corrected van der Waals (vdW) density functional theory (DFT-D2). The results completely demonstrate the interaction between gas molecules and borophene. The sensing behavior of the borophene surface to the gas molecules has been investigated by studying the charge transfer, recovery time, adsorption energy, electronic band structure, and density of states (DOS). Changes in the electronic properties of borophene after the adsorption of gas molecules confirm more the sensing properties of borophene toward adsorbed molecules. The results show that the adsorption of molecules on the nanosheet of <tex-math notation="LaTeX">β _12 </tex-math> borophene is physisorption while on the nanoribbon is chemisorption. It is revealed that the gas sensor based on <tex-math notation="LaTeX">β _12 </tex-math> borophene nanosheet can be a suitable candidate for the detection of gas molecules.