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

•Band structures and density of states (DOS) of Fe and Ti doped 3C-SiC.•Optical absorption of bulk and doped with iron or titanium 3C-SiC.•Optical conductivity of bulk and doped with iron or titanium 3C-SiC. Using the formalism of the full potential linearized augmented plane wave (FP-LAPW) method w...

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Bibliographic Details
Published in:Chinese journal of physics (Taipei) 2016-12, Vol.54 (6), p.960-967
Main Authors: Houmad, Mohamed, Zaari, Halima, Benyoussef, Abdelilah, El Kenz, Abdelah
Format: Article
Language:English
Subjects:
A. semiconductors
C. ab initio calculations
D. electronic structure
D. optical properties
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Summary:•Band structures and density of states (DOS) of Fe and Ti doped 3C-SiC.•Optical absorption of bulk and doped with iron or titanium 3C-SiC.•Optical conductivity of bulk and doped with iron or titanium 3C-SiC. 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.
ISSN:0577-9073
DOI:10.1016/j.cjph.2016.08.017