Presentation: 2025 ND EPSCoR Annual conference 

October 21, 2025, NDSU Memorial Union, Fargo, North Dakota

An ab-initio optical and electronic study of atomically flat SiC flakes

Silicon Carbide (SiC) has recently shown promise for its possible quantum information applications as a candidate material for quantum photonic integrated circuits due to its broad transparency, electro-optical and thermal tunability, nonlinear light generation, and color center-based single photon emission. The research here proposes to address optical properties of two-dimensional SiC flakes of finite size, such as absorption, which have mostly not been studied in the current literature. From density-functional-theory-based calculations of two-dimensional SiC flakes, a variety of system sizes, surface passivation modes, defects, and edge geometry are studied. This morphology screening identifies how the band gap and optical properties vary with size, surface passivation, defects, and edge configuration. As a starting point for calculations involving vacancy defects in two-dimensional SiC flakes, spin-polarized density functional theory is utilized to identify spin dependent effects on optical properties. The research here also gives evidence that the Euclidean-time path integral for electrons in 2D SiC can be approximated using a Kohn-Sham orbital basis and standard stochastic methods. An approach towards high precision lattice quantum Monte Carlo calculations for excited state properties is described. From the analysis done on optical and electronic properties of two-dimensional SiC, evidence is given for its possible utility as a platform material in quantum information applications, and favorable combinations of size, surface passivation, and defect schemes that are promising for applications are identified and discussed. Acknowledgment: This work was supported by NSF grant #2004197