Computational study of first-row transition metals in monodoped 4H-SiC

Abstract Electronic structure calculations of 4H-SiC doped with various transition metals reveal dilute magnetic semiconductor behavior in a material suitable for high-power and high-frequency semiconductor devices. Our results are consistent with prior work on V, Cr, and Mn doping and explore additional metals: Fe, Co, and Ni. Charge-state calculations show that the latter maintain amphoteric semi-insulating properties while offering a non-zero stable spin polarization and also greater asymmetry in the spin density of states than previously studied dopants. This indicates possible enhanced half-metal properties. Our results are consistent with crystal field theory, which helps interpret the observed spin states and assess the degree of charge localization and, subsequently, the range and strength of interactions relevant to ionization/capture and charge transport. These findings provide new avenues to tune the behavior of 4H-SiC for electronic device applications.