title: Nonorthogonal [Formula: see text] tight-binding parameterization of single-layer phosphorene under biaxial strain and application to FETs.
abstract: This paper presents a new set of [Formula: see text] 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.
authors.affiliation: School of Electrical Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Korea.
authors.forename: Jaehyun
authors.initials: J
authors.lastname: Lee
authors.forename: Jumbeom
authors.initials: J
authors.lastname: Seo
authors.forename: Jung Hyun
authors.initials: JH
authors.lastname: Oh
authors.forename: Mincheol
authors.initials: M
authors.lastname: Shin