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. We analyse the incorporation energies of impurity atomson Si and C sites as well as the character of lattice distortion induced by impurities. The calculatedthermal ionization energies confirm that Al and Ga on the Si site are the best candidates for p-dopingof 4H-SiC. Although we find some correlation of incorporation energies with atomic radii of impuri-ties, the difference in chemical interaction with neighbouring atoms and strong lattice distortions playimportant roles in determining the impurity incorporation energies and charge transition levels. Wefind Al to still be the best and most industrially viable p-dopant for 4H-SiC.