Selective gas adsorption and I–V response of monolayer boron phosphide introduced by dopants: A first-principle study

Abstract Two-dimensional (2D) materials have gained tremendous research interests for gas sensing applications because of their ultrahigh theoretical specific surface areas and unique electronic properties. Here, we investigate the adsorption of CO, SO2, NH3, O2, NO and NO2 gas molecules on pure and doped boron phosphide (BP) systems using first-principles calculations to exploit their potential in gas sensing. Our results predict that all six gas molecules show stronger adsorption interactions on impurities-doped BP over the pristine monolayer BP. Al-doped BP shows the highest sensitivity to all gas molecules, but N-doped BP is more suitable as a sensing material for SO2, NO and NO2 due to the feasibility of desorption. We further calculated the current–voltage (I–V) relation by mean of nonequilibrium Green’s function (NEGF) formalism. The I–V curves indicate that the electronic properties of the doping systems change significantly with gas adsorption by studying the nonparamagnetic molecules NH3 and the paramagnetic molecules NO, which can be more likely to be measured experimentally compared to graphene and phosphorene. This work explores the possibility of BP as a superior sensor through introducing the appropriate dopants.