Tuning the properties of black phosphorene such as structural, electronic and transport are explored via substitutional C-doping. We employed density functional theory calculations in combination with the non-equilibrium Green's function for modeling the systems. Our results revealed that substitutional C-doped phosphorene is energetically favorable and ruled by the 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. Furthermore, for an armchair C-wire at the highest concentration, the semiconductor character is kept, meanwhile direct-to-indirect transitions are observed in the band gap nature. The band structures show that there exists a dependence of the electronic charge transport with the directional character of the C-doped configuration. The findings demonstrate that the directional doping could play a key role for the conductance of a 2D platform.
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http://dx.doi.org/10.1088/1361-6528/ab7fd0 | DOI Listing |
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