Density-Functional Calculation of Carbon-Interstitial Energies in a 4H-SiC(0001)-SiO2 Interface

J. Lehmann

Materials Science Forum 858, 253 (2016)

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An atomistic model for an abrupt 4H-SiC(0001)-SiO2 interface is constructed. By means of density-functional calculations within the local-density approximation, the energy landscape of a carbon interstitial in this structure is investigated and estimates for the diffusion barriers within bulk SiC and the energy difference between interstitial positions in the bulk semiconductor and the amorphous oxide are extracted both for the neutral defect and two charge states. The electronic structure of the neutral defect in its energetically most favorable position is analyzed by means of a hybrid exchange-functional calculation.

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