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

By F. Zahid, Lei Liu, Yu Zhu, Jian Wang, Hong Guo. 2013

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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 structures 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.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/11af2ca039af7616f333c9c889e2684c59f590f7