Identification of Niobium in 4H-SiC by EPR and <i>Ab Initio</i> Studies

Abstract

In unintentionally Nb-doped 4H-SiC grown by high-temperature chemical vapor deposition (HTCVD), an electron paramagnetic resonance (EPR) center with C1h symmetry and an electron spin S=1/2 was observed. The spectrum shows a hyperfine structure consisting of ten equal-intensity hyperfine (hf) lines which is identified as due to the hf interaction between the electron spin and the nuclear spin of 93Nb. An additional hf structure due to the interaction with two equivalent Si neighbors was also observed. Ab initio supercell calculations of Nb in 4H-SiC suggest that Nb may form complex with a C-vacancy (VC) resulting in an asymmetric split-vacancy (ASV) defect, NbSi-VC. Combining results from EPR and supercell calculations, we assign the observed Nb-related EPR center to the hexagonal-hexagonal configuration of the AVS defect in the neutral charge state, (NbSi-VC)0.