Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session B55: Physical Properties of 2D Materials and Superlattices
11:30 AM–2:18 PM,
Monday, March 14, 2022
Room: Hyatt Regency Hotel -Adler
Sponsoring
Unit:
DCMP
Abstract: B55.00006 : A position-dependent ab initio tight-binding model for twisted TMD bilayers
12:30 PM–12:42 PM
Presenter:
Kemal Atalar
(Imperial College London)
Authors:
Kemal Atalar
(Imperial College London)
Johannes C Lischner
(Imperial College London)
Arash A Mostofi
(Imperial College London)
The large size of the moiré unit cells of small-angle twisted TMD bilayers renders electronic structure calculations based on density functional theory (DFT) unsuitable for the routine study and exploration of their large chemical and structural phase space. Therefore, atomistic tight-binding models are often used. Whilst tight-binding models with position-dependent interlayer hoppings have been developed, a model that captures position dependence within a layer doesn’t exist. This is essential to describe the effect of intralayer atomic relaxations on the emergence and nature of flat bands in the electronic structure [3], as well as to calculate electron-phonon coupling.
In this work, we develop a position-dependent intralayer TMD tight-binding Hamiltonian. Our model is based on Slater-Koster relations that are parametrized to hoppings obtained from first-principles DFT Hamiltonians of strained monolayer TMDs in a basis of maximally localized Wannier functions.
[1] Wang L. et al., Nat. Mat. 19, pages 861–866 (2020)
[2] Tran, K., et al., Nature 567, 71–75 (2019)
[3] Li, H., et al., Nat. Mater. 20, 945–950 (2021
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