Calculation of electronic and transport properties of phosphorene nanoribbons using DFT and semi empirical models

We report the electronic structure and effective mass of a fascinating quasi 1D material, Phosphorene nanoribbons (PNRs). The bandstructure of different orientations of PNRs and its modulation by external electric field reveal the semiconductor to metallic transition and excite device scientists for further application. The behaviour of electrons in PNRs is traced in effective mass calculation. Also, we have used two different simulation methods (namely DFT and DFTB) to propose cost effective computation for theoretical calculations. At the end, a small Armchair Phosphorene nanoribbons (APNRs) device is simulated using Non Equilibrium Green's Function (NEGF) methods to show its application in device domain.