Smith, N; Weger, M; Pobegen, G; Shluger, A; (2023) P-Type Impurities in 4H-SiC Calculated Using Density Functional Theory. Defect and Diffusion Forum , 426 pp. 35-42. 10.4028/p-3d9axo.

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Abstract

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) calculations using a hybrid density functional. We analyse the incorporation energies of impurity atoms on Si and C sites as well as the character of lattice distortion induced by impurities. The calculated thermal ionization energies confirm that Al and Ga on the Si site are the best candidates for p-doping of 4H-SiC. Although we find some correlation of incorporation energies with atomic radii of impurities, the difference in chemical interaction with neighbouring atoms and strong lattice distortions play important roles in determining the impurity incorporation energies and charge transition levels. We find Al to still be the best and most industrially viable p-dopant for 4H-SiC.

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