Black phosphorene tune electronic properties via directional C-doped

TL;DR

This study uses DFT and NEGF calculations to explore how directional C-doping alters the structural and electronic properties of black phosphorene, revealing tunable conductivity and phase transitions.

Contribution

It introduces a detailed analysis of how substitutional C-doping affects black phosphorene's electronic and transport properties, emphasizing the role of doping direction.

Findings

C-doping is energetically favorable and exothermic.

C-doping induces semiconductor-to-metal transition at low concentrations.

Electronic transport depends on the directional configuration of C-doping.

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.