The conventional empirical treatment of defect scattering fails to accurately capture carrier transport behavior under realistic doping conditions. Here, we demonstrate a precise first-principle computational approach for modeling doping behavior in semiconductors under various doping elements and concentrations. The methodology is applied to cubic silicon carbide (3C-SiC) to evaluate dopant performance. Based on first-principles calculations and self-consistent Fermi level determination, we obtained realistic, temperature-dependent defect concentrations consistent with experiments. Unlike empirical models, defect scattering strongly depends on defect types. In nitrogen- and phosphorus-doped systems, ionized defect scattering dominates at low temperatures, while phonon scattering becomes dominant at higher temperatures. In aluminum-doped systems, an unconventional temperature-dependent trend was found. Phonon and ionized defect scattering collectively contribute to the transport properties at low temperatures, while ionized defect scattering gradually becomes the dominant scattering mechanism at higher temperatures. The calculated electron and hole mobilities both show good agreement with experimental data. The study provides crucial insights into defect-limited carrier transport and offers guidance for optimizing doping strategies in 3C-SiC-based electronic devices.

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• Defects
• Electrical conductivity
• Doped semiconductors
• Density functional calculations