▎ 摘　　要

In order to develop the adsorption application of penta-graphene (PG) to N2O gas molecule, we calculated the sensing properties of PG and Ni-doped PG to N2O molecule via first-principles calculations. Based on the calculated adsorption energy, charge transfer, band gap, density of states and partial density of states, we observed that this gas molecule was weakly physically adsorbed on the surface of intrinsic PG, while the adsorption behaviors on the surface of Ni-doped PG were greatly influenced by the doping sites and adsorption orientations. With the Ni atom doped at the sp(2) hybridized carbon site, strong chemical adsorption between the gas molecule and the substrate was induced. The adsorption structure of the N2O molecule with its N atom close to the substrate exhibited better stability. Moreover, an external perpendicular electric field could enhance the adsorption performance of the N2O molecule and adjust the charge transfer between the molecule and substrate. Our results broaden the adsorption applications of PG and indicate that Ni-doped PG is a potential candidate for N2O gas sensors.