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FIRST-PRINCIPLES STUDY OF ELECTRONIC AND OPTICAL PROPERTIES OFMn-DOPED3C-SiCFILMS

Author

Listed:
  • NAICHAO CHEN

    (College of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China)

  • JIANGXIN REN

    (College of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China)

  • QUNZHI ZHU

    (College of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China)

  • PING HE

    (College of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China)

Abstract

The electronic and optical properties ofMn-doped3C-SiCfilms are investigated by the first-principles calculation. The structure ofMn-doped3C-SiCis modeled by substitutingMnatom forCorSiatom in3C-SiClattice. The results suggest thatMn-CandMn-Sibonds can exist in theMn-doped3C-SiC.Mnlocation in3C-SiClattice significantly affects the crystal structure ofMn-doped3C-SiC, and theMnatom substitution forCorSisites of3C-SiClattice can induce to the difference of indirect or direct band structure. The calculated results also show that some new impurity energy levels occur in the band gap ofMn-doped3C-SiC, and the imaginary part of dielectric function ofMn-doped3C-SiCshifts toward the infrared region in comparison with the primitive3C-SiC. The adsorption spectrum ofMn-doping3C-SiC, due to the transition of electrons betweenMn3d states, presents some new prominent peaks at low frequency. These results can further confirmMn-doped3C-SiCto act as a potential material for optical applications.

Suggested Citation

  • Naichao Chen & Jiangxin Ren & Qunzhi Zhu & Ping He, 2014. "FIRST-PRINCIPLES STUDY OF ELECTRONIC AND OPTICAL PROPERTIES OFMn-DOPED3C-SiCFILMS," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 21(01), pages 1-12.
    • Handle: RePEc:wsi:srlxxx:v:21:y:2014:i:01:n:s0218625x14500024
    DOI: 10.1142/S0218625X14500024
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