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AIP Advances  2012 

The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization

DOI: 10.1063/1.4746023

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Abstract:

The electronic properties and optical activities of C-doped cubic SrTiO3 in perovskite structure are studied by first-principles calculation. The calculated formation energies show that the substitutional C impurity is preferentially occupied at the Ti site. For C@O, the C impurity introduces spin-polarized gap states, and the associated electron excitations among the valence band, the conduction band and the gap states produce various visible-light absorption thresholds. For C@Ti, some C gap states of s-character appear near the bottom of the conduction band, which result in the lowered optical transition energy and thus the visible light absorption as observed in the experiment.

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