P-Type Impurities in 4H-SiC Calculated Using Density Functional Theory

We have investigated the p-dopant potential of 14 different impurities (Be, B, F, Mg, Al,Ca, Sc, Cu, Zn, Ga, In, Ba, Pt, and Tl) within 4H-SiC via Density Functional Theory (DFT) calcu-lations using a hybrid density functional. analyse incorporation energies impurity atomson Si C sites as well character lattice distortion induced by impurities. The calculatedthermal ionization confirm that Al Ga on site are best candidates for p-dopingof 4H-SiC. Although we find some correlation with atomic radii impuri-ties, difference in chemical interaction neighbouring atoms strong distortions playimportant roles determining charge transition levels. Wefind to still be most industrially viable