Enhanced DFT insights of doped phosphorene: Structural and electronic considerations

Abstract

The electronic properties and structural attributes of doped monolayer phosphorene using density functional theory (DFT) are demonstrated in the present work. The selected dopants are carbon (C), silicon (Si), oxygen (O) and sulphur (S). The band structure and density of states (DOS) analysis indicates transition from semiconducting to metallic nature. Moreover, the electron density and electron difference density spectra also support the above findings. The binding energy for the dopants’ are in the energy range −6 eV to −10 eV affirming feasibility of doping. After doping, the lattice remains undistorted and the associated structural properties are thoroughly investigated based on data analysis backed up with detailed explanations. Dopants impart n-type and p-type characteristics to the phosphorene structure based on their valence electronic configuration. The novel insights of these properties provide us with enhanced perspective of their behaviour and prospective applications. For better understanding, effect of varying concentration of each dopant onto the electronic properties is reported. It includes detailed study of bandstructure, DOS, binding energy and charge transferred of each dopant for each concentration value.