Optical properties of titanium and iron doped 3C-SiC behaviors TB-mBJ

Abstract

Using the formalism of the full potential linearized augmented plane wave (FP-LAPW) method with the Tran and Blaha modified Becke–Johnson potential (TB-mBJ), we investigated the electronic structure and optical properties of titanium and iron doped silicon carbide (3C-Si1-xTixC and 3C-Si1-xFexC, x= 0.0625 and 0.125). We found that the direct band gap of 3C-Si1-xTix C and 3C-Si1-xFex C increased with Ti and decreased with Fe. For the second study, we compared the optical properties for Ti doped 3C-SiC and Fe doped 3C-SiC. The optical conductivity of iron doped 3C-SiC is higher than Ti doped 3C-SiC. According to these results, the compound 3C-Si1-xFexC could be used to solar cell application. We suggest that Fe doped 3C-SiC could be used for solar cell application.