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

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% (Si-1, Ge-1,Ge- S-1,S- Se-1) and 2.564% (Si-1, Ge-1,Ge- S-1,S- Se-1). 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 Ge-2 shows a most prompt rise in current, that is 62 mu A. 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.

Automated summary

A density functional framework was used to investigate the stability and electronic properties of phosphorene sheet, while the non-equilibrium Green's function approach was employed to calculate quantum transport properties. The effects of substitutional doping on phosphorene sheet were studied, with analysis on geometric structure, bandgap, density of states, and quantum transport properties. The optical properties were also examined, providing valuable insights for optoelectronics applications based on two-dimensional materials.