Abstract
Ti is one of characteristic background impurities in silicon carbide (SiC) crystals, and it has a significant effect on the electronic properties of SiC. Herein, the calculated C-Si-Ti phase diagrams reveal that TiC, Ti3SiC2, and TiSi2 are the most stable phases depending on the chemical potential of Si, and the solid solubilities of Ti in 3C-SiC were determined at the SiC-TiSi2 thermodynamic equilibrium. The calculated hole transition energy between L1 and M3 for different possible defects explains the observed peak shift for the experimental Ti-Lℓ soft X-ray emissions of the Ti-saturated 3C-SiC, which experimentally confirmed that the Si-site substitution by Ti is the preferred type of defects for Ti in narrower-bandgap 3C-SiC. Furthermore, theoretical calculations reveal the different effects of Ti on the Si-L2,3 and C-K emission spectra.
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