Transport properties of blue phosphorene nanoribbons in the presence of pollutant molecules

Abstract

Transport properties of blue phosphorene nanoribbons (BPNR) with hydrogen saturated edges in the presence of pollutant molecules are investigated. Studies are done using the density functional theory (DFT) and the non-equilibrium Green's Function (NEGF) approach. Ozone (O3), sulfur trioxide (SO3) and acetylene (C2H2) molecules are adsorbed on the NR to induce current modifications as a function of the applied bias voltage. Results of the local density of states (LDOS) show impurity levels in the band gap of the pristine BPNR as induced by the interaction with O3 and C2H2 molecules. Moreover, when the C2H2 molecule interacts with the BPNR, the current as a function of the bias voltage increases significantly. In contrast, electronic and transport properties results when the SO3 is adsorbed seem quite similar to those of the pristine BPNR.