Borophene nanosheet molecular device for detection of ethanol – A first-principles study

Abstract

The electronic and ethanol adsorption properties of hydrogenated 2D borophene nanosheet device are studied through non-equilibrium Green’s function (NEGF) and density functional theory (DFT) method. The adsorption property of ethanol on borophene nanosheet is investigated in terms of average energy gap variation, adsorption energy and Mulliken charge transfer. The variation in the density of states and energy band structure of ethanol adsorbed borophene nanosheet compared with its isolated borophene nanosheet clearly confirms the adsorption of ethanol molecule. The device density of states spectrum explains the variation in peak maxima owing to transfer of electrons between ethanol molecules and borophene base material. I-V characteristics support the variation in the current upon adsorption of ethanol molecules on the borophene molecular device. In order to verify the selectivity of ethanol molecules along borophene device in the ambient condition, the adsorption property of O2 is also studied. The findings confirm that borophene nanosheet can be used as an ethanol sensor.