Theory of band gaps in nano-porous SiC

Nano-porous SiC is an insulator used as a back-end-of-the-line dielectric in scaled integrated circuits. In the present study, nano-porous SiC atomic models are created from cubic SiC supercells. First, pores of varying sizes are created and hydrogen passivated. Then, bond switching techniques are applied to create models with variable bond densities and bond types. Density functional theory calculations are used to determine the model’s physical and electronic properties including band gaps. We apply linear regression and random forest techniques to explore the role of bonding on the bandgaps of nano-porous SiC alloys.