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

Naichao Chen (), Jiangxin Ren, Qunzhi Zhu and Ping He
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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

Surface Review and Letters (SRL), 2014, vol. 21, issue 01, 1-12

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.

Keywords: Mn-doped3C-SiC; first-principle; electronic property; optical property (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1142/S0218625X14500024

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