Structural Design of Optical Selection Rules in Two-Dimensional Semiconductors

Excited-state processes in functional materials are essential for emerging applications, from energy conversion to quantum information science. The associated transport and relaxation mechanisms are coupled to optical selection rules, directly related to the underlying material structure. In this talk, I will discuss our theoretical approach to compute excited-state phenomena in structurally-complex two-dimensional semiconductors from first-principles. I will present our recent study relating non-analytical discontinuities in the excitation energies with the early stages of excited-state propagation, and discuss an extension to compute exciton scattering and transport. I will further show our recent research on exciton complexity in transition metal dichalcogenide, relating electro-optical and magneto-optical signature to the presence of atomic defects and heterostructure composition.