Electronic, quantum transport and optical properties analysis of doped phosphorene sheet

Abstract

ABSTRACT A density functional framework has been used to explore the geometrical stability and electronic properties of phosphorene sheet. The non-equilibrium Green’s function approach has also been utilized to calculate the quantum transport properties. Phosphorene sheet has been focused under the influence of substitutional doping, where selected dopants are Si, Ge, S and Se, along with variation in the concentration of dopant is considered, i.e. 1.265% (Si1, Ge1, S1, Se1) and 2.564% (Si1, Ge1, S1, Se1). The geometrical structure and bandgap followed by density of states are also evaluated. The quantum transport properties are analysed by applying 2-V biased voltage. The current shows non-linear behaviour up to 0.75 V for each doped phosphorene sheet, which has been explored in detail, whereas Ge2 shows a most prompt rise in current, that is 62 µA. Finally, the optical properties have been reckoned by determining reflectivity and absorption coefficient. Our findings have great applications in the field of two-dimensional-based optoelectronics application.