DFT-Based Tight-Binding Model for Atomistic Simulations of Phosphorene Nanoribbons

Abstract

We report a set of tight-binding Slater-Koster parameters calibrated on ab initio density functional theory (DFT) bandstructure calculations for monolayer black phosphorus or phosphorene, which is among the most promising 2D materials for future nanoelectronic applications. The bandstructure is calibrated so that both the conduction and valence bands are accurately reproduced in the energy range of interest, which allows the analysis of both electron and hole transport properties. The new DFT-TB model is assessed by performing quantum transport (Green's function formalism) calculations of density of states, quantum transmission and conductance, for pristine phosphorene nanoribbons of various widths, and the results are compared to calculations done using a TB model from the literature. We find that the new DFT-TB model results in higher transmission, conductance, and density of states, and that it accurately reproduces the asymmetry between electron and hole electronic and transport properties observed in reported DFT results.