Interplay Between Structural and Electronic Properties of TMDC Heterostructures

The synthesis of quasi-two-dimensional materials, such as monolayer transition metal dichalcogenides (TMDCs), opened the door to the study of new classes of systems with nanoscale dimensionality confinement and weak electronic screening, leading to strongly enhanced electron interactions. However, the interplay between the structural details in such twisted bilayer structures (including atomistic relaxation effects), extrinsic fields, and doping on the excited-state properties of such materials is poorly understood, and often relies on empirically fitted continuum models. In this talk, we present results obtained from recent formalisms and methods we developed to bridge these effects and phenomena.<br/><br/>I will discuss how moiré effects can lead to large localization of excitons and the emergence of excitons with qualitatively different spatial distributions. I will also discuss a formalism our group recently developed to understand excitons in moiré materials, which can bridge the atomistic and moiré length scales from first principles. I also first show how the thermal conduction between a pair of vertically stacked 2D materials can be engineered with the interfacial twist angle. I will also show a novel heat transport regime, aided by electron-phonon interactions, which effectively increases the interfacial thermal conductivity by almost two orders of magnitude.