Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research

Abstract The electronic attributes and energetics of e-arsenene nanosheet (e-As) are explored with regard to the density functional theory basis. Initially, based on formation energy (-3.715 eV/atom), we ensured the structural firmness of e-As. The e-As is used as a base substrate to adsorb nucleobases viz., adenine (A), guanine (G), thymine (T), cytosine (C) & uracil (U). The surface adsorption of nucleobases on e-As is analysed based on band structure, the density of states, adsorption energy, energy gap variation & charge transfer. Besides, we observed the exothermic nature of binding energy (ranging from -0.453 eV to -0.819 eV) upon nucleobase adsorption on e-As. Also, the energy gap variation & charge transfer takes place owing to adsorption of nucleobases on the e-As sheet. The present report reveals the adsorption of nucleobases on e-arsenene nanosheet.