Nonorthogonal sp(3)d(5) tight-binding parameterization of single-layer phosphorene under biaxial strain and application to FETs

Abstract

This paper presents a new set of sp(3)d(5) tight-binding (TB) parameters for single-layer phosphorene within the Naval Research Laboratory (NRL) scheme. For this, we develop the numerical algorithm to find the NRL TB parameters fitted to ab initio results. It is shown that the proposed NRL TB parameters successfully reproduce the band structure of a single-layer phosphorene, and even under biaxial or uniaxial strain, they appropriately describe the effects, such as modification of anisotropic effective masses and band gap. Via the top-of-the-barrier model, we also investigate the performance of single-layer phosphorene FETs under biaxial strain with the NRL TB Hamiltonian and find that the results are well in accordance with those of previous studies