Effective Hamiltonian for Twisted TMDs which Exhibit Pressure Dependent Topological Phase Transitions

Motivated by recent studies on topologically nontrivial moiré bands in twisted bilayer transition metal dichalcogenides (TMDs), we study twisted MoTe$_2$ bilayer systems subject to pressure, which is applied perpendicular to the material surface. We start our investigation by first considering untwisted bilayer systems with an arbitrary relative shift between layers; a symmetry analysis for this case permits us to obtain a simple, effective, low-energy Hamiltonian. Ab initio density functional theory (DFT) was then employed to obtain relaxed geometric structures for pressures within the range of 0.0 - 3.5 GPa and corresponding band structures. The DFT data was then fitted to the low-energy Hamiltonian to obtain a pressure-dependent Hamiltonian. We then could model a twisted system by treating the twist as a position-dependent shift between layers. In summary, this approach allowed us to obtain the explicit analytical expressions for a Hamiltonian that describes a twisted MoTe$_2$ bilayer under pressure. Our Hamiltonian then permitted us to study the impact of pressure on the band topology of the twisted system. As a result, we identified many pressure-induced topological phase transitions as indicated by changes in valley Chern numbers. Moreover, we found that pressure could be employed to flatten bands in some of the cases we considered.