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• W2908800590 abstract "We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. We applied a hybrid functional that reproduces the experimental bandgap of SiC well and offers reliable defect properties. For point defects, we investigated single vacancies, antisites, and interstitials of Si and C on relevant sites. For carbon clusters, we systematically introduced two additional C atoms into the perfect 4H-SiC lattice with and without removing Si atoms and performed structural optimization to identify stable defect configurations. We found that neutral Si antisites are energetically favorable among Si-point defects in a wide range of the Fermi level position around the intrinsic regime, whereas negatively-charged Si vacancies and a positively-charged Si interstitial on a site surrounded by six Si and four C atoms become favorable under n- and p-type conditions, respectively. For C-point defects, neutral C antisites are favorable under intrinsic and n-type conditions, whereas positively-charged C vacancies become favorable under p-type conditions. We also found that a di-carbon antisite is more favorable than a C-split interstitial, which is the most stable form of single C interstitials." @default.
• W2908800590 created "2019-01-25" @default.
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• W2908800590 date "2019-03-28" @default.
• W2908800590 modified "2023-10-16" @default.
• W2908800590 title "Native point defects and carbon clusters in 4H-SiC: A hybrid functional study" @default.
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• W2908800590 doi "https://doi.org/10.1063/1.5089174" @default.
• W2908800590 hasPublicationYear "2019" @default.
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