| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First Principle Study of the Electronic Properties of 3C-SiC Doped with Different Amounts of Ni |
| DOU Yan-Kun1,2, QI Xin1,2, JIN Hai-Bo1,2**, CAO Mao-Sheng1, Usman Zahid1, HOU Zhi-Ling3 |
1School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081
2State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081
3 School of Science, Beijing University of Chemical Technology, Beijing 100029 |
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| Cite this article: |
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DOU Yan-Kun, QI Xin, JIN Hai-Bo et al 2012 Chin. Phys. Lett. 29 077701 |
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Abstract The electronic properties of 3C-SiC doped with different contents of Ni are investigated by using first-principles calculations. It is observed that the non-filled impurity energy levels in the band-gap region increase with increasing Ni content, which subsequently results in an enhancement of electrical conductivity of 3C-SiC. This enhancement in conductivity is verified by the conductivity spectrum in which new peaks appear in the middle-infrared region, visible region, and middle-ultraviolet region. It is further observed that the width and intensity of these newly appeared peaks increase with the increase of Ni content. The electronic density of states exhibits the peaks crossing the Fermi level, which favors the electronic transitions and proves Ni-doped 3C-SiC to be a half-metallic semiconductor. Through the analysis of electron density difference and Mulliken overlap population, it is found that the covalent bonds are formed between Ni and near-by C atoms. These features confirm that the Ni-doped 3C-SiC semiconductor is a promising material for device applications in modern day electronics.
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Received: 15 March 2012
Published: 29 July 2012
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| PACS: |
77.84.Bw
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(Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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