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journal article·2012-09-01Open access

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

N. Li, K. L. Yao

AIP Advances· Volume 2· Issue 3
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Source abstract

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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Research context

Electronic materials

OpenAlex topics: Electronic and Structural Properties of Oxides · Magnetic and transport properties of perovskites and related materials · Advanced Condensed Matter Physics

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Chinese Academy of Sciences 1 Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, , Shenzhen, 518055, P. R. China

University of Missouri-Kansas City 2 Department of Physics and Astronomy, , Kansas City, Missouri 64110, USA

Huazhong University of Science and Technology 3 School of Physics and Wuhan National High Magnetic Field Center, , Wuhan 430074, P. R. China

Chinese Academy of Science 4 International Center of Materials Physics, , Shenyang 110015, P. R. China

Funding

National Natural Science Foundation of China

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