Theoretical investigation of nitric oxide adsorption on the surface of pure and metal (Ti, Cr, Fe, Ni and Zn) doped gallium nitride nanosheets

In this work, the electronic properties of gallium nitride nanosheets (GaNNSs) as a semiconductor can be tuned by transition metals (TM = Ti, Cr, Fe, Ni and Zn) doping for adsorbing of nitric oxide molecule at Grimme-corrected PBE/double numerical plus polarization (DNP) level of theory. Here, five TMs were located instead of Ga or N atoms to increase the adsorption efficiency. The calculated adsorption energies were in the range of -3.36 to -8.81 kcal/mol for pristine GaNNS and -25.50 to -95.92 kcal/mol for TM-doped GaNNS, indicating that TM doping increased the adsorption energy of NO gas. Between the studied complexes, the NO-Cr-N-GaNNS (-95.92 kcal/mol) displayed considerably enhanced adsorption energy relative to the pure GaNNS (-8.81 kcal/mol). The energy gaps which are manipulated by TM doping decreased in the range of 0.06-1.84 eV upon adsorption of NO gas. Thus, the doped GaNNS could be an excellent candidate for removing NO gas from the environment.