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First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

Li Cong Hou Qing-Yu Zhang Zhen-Duo Zhao Chun-Wang Zhang Bing

First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

Li Cong, Hou Qing-Yu, Zhang Zhen-Duo, Zhao Chun-Wang, Zhang Bing
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  • Received Date:  20 November 2011
  • Accepted Date:  13 February 2012
  • Published Online:  05 August 2012

First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

  • 1. College of Sciences, Inner Mongolia University of Technology, Hohhot 010051, China;
  • 2. Department of Physics, Mudanjiang Normal University, Mudanjiang 157012, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11062008), the Natural Science Foundation of Inner Mongolia Autonomous Region, China (Grant No. 2010MS0801), and the "Spring Sunshine" Project of Ministry of Education of China.

Abstract: Based on first principles within density-functional theory, we establish three models of N doped anatase TiO2, Sm doped anatase TiO2 and Sm-N codoped anatase TiO2 by using the plane-wave ultrasoft pseudopotential method. We calculate their densities of states, band structures and absorption spectra. Their results show that although the N doped anatase TiO2 takes the best redshift, the Sm-N codoped anatase TiO2 makes better lifespan of electron and the Sm-N codoped anatase TiO2 is more stable.

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