Density functional studies on the binding of methanol and ethanol molecules to graphyne nanosheet

The electronic properties and structural stability of zigzag graphyne nanosheet is investigated with density functional theory (DFT) technique. The structural stability of graphyne nanosheet is described using cohesive energy and phonon band structure. The interaction behavior of methanol and ethanol vapors on graphyne nanosheet is also studied using DFT method. The density-of-states (DOS) spectrum provides the perception on charge transfer upon the interaction of methanol/ethanol vapors on graphyne nanosheet. The adsorption energy of alcohol molecules on to graphyne nanosheet is noticed to be in the order of -0.167 to -0.532 eV. The band gap varies upon interaction of methanol and ethanol molecules on graphyne nanosheet, which varies in the range of 0.253-0.512 eV. The interaction of methanol/ethanol is investigated in terms of Bader charge analysis, adsorption energy, average-energy-gap variation and energy band gap. A shorter recovery time in the range of millisecond to nanosecond is observed upon desorption of alcohol molecules from graphyne nanosensor. The interaction of ethanol molecules on graphyne nanosheet is noticed to be more favorable rather than methanol vapors. The findings of the proposed work suggest the possible application of graphyne nanosheet for the detection of alcohol vapors. (C) 2018 Elsevier B.V. All rights reserved.