Density Functional Characterization of the Electronic Structure and Optical Properties of N-Doped, La-Doped, and N/La-Codoped SrTiO3

• DOI: 10.1021/jp902567j
• Publication Date: 2009-08-13T06:57:26Z
• Authors: Wei Wei; Ying Dai; Meng Guo; Lin Yu; Baibiao Huang
• Keywords: Visible spectrum; Acceptor

We studied the electronic and optical properties of N-doped, La-doped, N/La-codoped SrTiO3 by means first-principles DFT calculations to explore physical chemical origin photocatalytic activity these structures under visible light. Our results indicate that introduction La into lattice is in favor incorporation N reduces formation oxygen vacancies with at Sr site, which most favorable structure respect both energetic activity. In codoped configuration, 2p states are passivated strongly mix O valence band edge leading a narrowed gap, moreover, without presence recombination center due donor−acceptor pair recombination. The gap absence can give reasonable explanation for high This charge-compensated n-type/p-type dopants codoping method should be applicable exploiting other efficient light-driven photocatalysts wide semiconductors.