Si-hao Deng, Ming Xu, Man-yi Duan, Ong Brian. Interesting Magnetic and Optical Properties of ZnO Co-doped with Transition Metal and Carbon[J]. Chinese Journal of Chemical Physics , 2013, 26(3): 303-309. doi: 10.1063/1674-0068/26/03/303-309
Citation: Si-hao Deng, Ming Xu, Man-yi Duan, Ong Brian. Interesting Magnetic and Optical Properties of ZnO Co-doped with Transition Metal and Carbon[J]. Chinese Journal of Chemical Physics , 2013, 26(3): 303-309. doi: 10.1063/1674-0068/26/03/303-309

Interesting Magnetic and Optical Properties of ZnO Co-doped with Transition Metal and Carbon

doi: 10.1063/1674-0068/26/03/303-309
Funds:  This work is supported by Sichuan Province Aca-demic and Technical Leader Training Fund and Talent Fund of South-west University for Nationalities, China (No.26727501).
  • Received Date: 2012-11-25
  • Magnetic and optical properties of ZnO co-doped with transition metal and carbon have been investigated using density functional theory based on first-principles ultrasoft pseudopoten-tial method. Upon co-doping with transition metal (TM) and carbon, the calculated results show a shift in the Fermi level and a remarkable change in the covalency of ZnO. Such cases energetically favor ferromagnetic semiconductor with high Curie temperature due to p-d exchange interaction between TM ions and holes induced by C doping. The total en-ergy difference between the ferromagnetic and the antiferromagnetic configurations, spatial charge and spin density, which determine the magnetic ordering, were calculated in co-doped systems for further analysis of magnetic properties. It was also discovered that optical prop-erties in the higher energy region remain relatively unchanged while those at the low energyregion are changed after the co-doping. These changes of optical properties are qualitatively explained based on the calculated electronic structure. The validity of our calculation in comparison with other theoretical predictions will further motivate the experimental inves-tigation of (TM, C) co-doped ZnO diluted magnetic semiconductors.
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Interesting Magnetic and Optical Properties of ZnO Co-doped with Transition Metal and Carbon

doi: 10.1063/1674-0068/26/03/303-309
Funds:  This work is supported by Sichuan Province Aca-demic and Technical Leader Training Fund and Talent Fund of South-west University for Nationalities, China (No.26727501).

Abstract: Magnetic and optical properties of ZnO co-doped with transition metal and carbon have been investigated using density functional theory based on first-principles ultrasoft pseudopoten-tial method. Upon co-doping with transition metal (TM) and carbon, the calculated results show a shift in the Fermi level and a remarkable change in the covalency of ZnO. Such cases energetically favor ferromagnetic semiconductor with high Curie temperature due to p-d exchange interaction between TM ions and holes induced by C doping. The total en-ergy difference between the ferromagnetic and the antiferromagnetic configurations, spatial charge and spin density, which determine the magnetic ordering, were calculated in co-doped systems for further analysis of magnetic properties. It was also discovered that optical prop-erties in the higher energy region remain relatively unchanged while those at the low energyregion are changed after the co-doping. These changes of optical properties are qualitatively explained based on the calculated electronic structure. The validity of our calculation in comparison with other theoretical predictions will further motivate the experimental inves-tigation of (TM, C) co-doped ZnO diluted magnetic semiconductors.

Si-hao Deng, Ming Xu, Man-yi Duan, Ong Brian. Interesting Magnetic and Optical Properties of ZnO Co-doped with Transition Metal and Carbon[J]. Chinese Journal of Chemical Physics , 2013, 26(3): 303-309. doi: 10.1063/1674-0068/26/03/303-309
Citation: Si-hao Deng, Ming Xu, Man-yi Duan, Ong Brian. Interesting Magnetic and Optical Properties of ZnO Co-doped with Transition Metal and Carbon[J]. Chinese Journal of Chemical Physics , 2013, 26(3): 303-309. doi: 10.1063/1674-0068/26/03/303-309

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