The formation and ionization energies of impurities in cubic silicon nitride are investigated through first-principles calculations. Among the elements in the groups III to VI, P and O are preferable for n-type doping, while Al is favorable for p-type doping in terms of the formation and ionization energies. The compensation of doped carriers associated with the incorporation of these impurities into anti and interstitial sites can be suppressed if appropriate growth conditions are chosen.

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Calculated to be 3.6 eV above the maximum of the valence band. This energy was evaluated as {E(1)−E(0)}–{E(0)−E(−1)}, where E(N) indicates the total energy of the perfect lattice supercell with additional N electrons. The value agrees with a band gap in the one-electron band structure.
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