Black phosphorene tune electronic properties via directional C-doped

Abstract

The tuning black phosphorene properties such as structural, electronic, transport are explored via substitutional C-doped. We employed density functional theory (DFT) calculations in combination with non-equilibrium Green's function (NEGF) for modeling the systems. Our results revealed that substitutional C-doped phosphorene are energetically favorable, and ruled by exothermic process. We also found that C-doping induces a change of the electric properties, such as a semiconductor-to-metal transition for the most lower concentration and zig-zag C-wire. Moreover, for an armchair C-wire and the most higher concentration the semiconductor character is kept, meanwhile the direct-to-indirect transition is observed to band gap nature. Finally, we show that there exist a dependence of the electronic transport with directional character of the C-doped configuration, and the possibility to control the local electric current probability through the applied gate voltage. The C-doped phosphorene findings demonstrated that, the direction play the role for conductance on 2D platform.