<i>Ab initio</i> tight-binding Hamiltonian for transition metal dichalcogenides

Abstract

The modeling of the electronic structure is the key to understanding layered transition-metal dichalcogenides (TMDCs) heterostructures. The authors present a full-range tight-binding hamiltonian for TMDCs by Wannier transformation of density functional theory results, which preserves both the orbital character and phase information. The tight-binding hamiltonians is expected to form the basis for further theoretical investigations of many-body physics and simulations for potential applications under external electric or magnetic fields in finite-size nanostructures, in either monolayer or heterostructure forms.