Embedded carbon nanowire in Black Phosphorene and C-doping: rule to control the electronic properties.

Tuning black phosphorene properties such as structural, electronic and 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 \textit{zig-zag} C-wire. Furthermore, for an \textit{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. The band structures show that there exists a dependence of the electronic charge transport with directional character of the C-doped configuration. The findings demonstrated that, the directional doping could play the role for conductance on 2D platform.