Ab-initio Electronic Structure and Optical Properties of Defected and Pristine Monolayer SiC Flakes

Silicon carbide (SiC) has recently shown promise for its possible quantum information applications as a useful material for quantum photonic integrated circuits due to its broad transparency, optoelectronic and thermal tunability, nonlinear light generation, and color center-based single photon emission. The research here proposes to firstly investigate the possible utility of divacancy defects in monolayer SiC flakes as well-isolated and robust two-level qubit systems, and secondly to systematically study the physics of monolayer SiC flakes with different edge geometries, sizes, and passivation modes. Optical properties are studied to identify how well defect-associated states can possibly be manipulated.

Along with the general investigation of monolayer SiC flakes, a path integral quantum Monte Carlo (PIQMC) method for excited state calculations from a Kohn-Sham basis is also in development and progress will be discussed. The method allows for the calculation of observables by stochastically sampling the imaginary-time path integral for valence electrons and is similar to standard methods developed in the lattice quantum chromodynamics community.