A generic tight-binding model for monolayer, bilayer and bulk MoS2

TL;DR

This paper develops a comprehensive tight-binding model for MoS2 that accurately captures its electronic structure across monolayer, bilayer, and bulk forms, facilitating quantum transport simulations.

Contribution

A novel, generic tight-binding model for MoS2 that accurately reproduces its electronic properties in various structural forms using a Slater-Koster approach.

Findings

The TB model accurately matches DFT electronic structures.

It effectively models spin-orbit coupling effects.

Applicable to atomistic quantum transport simulations.

Abstract

Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel material in field-effect transistors. In this work we determine the electronic structure of MoS2 with the highly accurate screened hybrid functional within the density functional theory (DFT) including the spin-orbit coupling. Using the DFT electronic structures as target, we have developed a single generic tight-binding (TB) model that accurately produces the electronic structures for three different forms of MoS2 - bulk, bilayer and monolayer. Our TB model is based on the Slater-Koster method with non-orthogonal sp3d5 orbitals, nearest-neighbor interactions and spin-orbit coupling. The TB model is useful for atomistic modeling of quantum transport in MoS2 based electronic devices.