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We report first-principles calculations that clarify the formation energiesand charge transition levels of native point defects and carbon clusters in the4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. Weapplied a hybrid functional that reproduces the experimental bandgap of SiCwell and offers reliable defect properties. For point defects, we investigatedsingle vacancies, antisites, and interstitials of Si and C on relevant sites.For carbon clusters, we systematically introduced two additional C atoms intothe perfect 4H-SiC lattice with and without removing Si atoms and performedstructural optimization to identify stable defect configurations. We found thatneutral Si antisites are energetically favorable among Si-point defects in awide range of the Fermi level position around the intrinsic regime, whereasnegatively-charged Si vacancies and a positively-charged Si interstitial on asite surrounded by three Si and three C atoms become favorable under n- andp-type conditions, respectively. For C-point defects, neutral C antisites arefavorable under intrinsic and n-type conditions, whereas positively-charged Cvacancies become favorable under p-type conditions. We also found that adi-carbon antisite is more favorable than a C-split interstitial, which is themost stable form of single C interstitials.

Native point defects and carbon clusters in 4H-SiC: A hybrid functional study