The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization
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-p...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2012-09-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4746023 |
| _version_ | 1818147571565068288 |
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| author | N. Li K. L. Yao |
| author_facet | N. Li K. L. Yao |
| author_sort | N. Li |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-11T12:37:22Z |
| format | Article |
| id | doaj.art-b8f9b0abca76465d93a292fde762b954 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-11T12:37:22Z |
| publishDate | 2012-09-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-b8f9b0abca76465d93a292fde762b9542022-12-22T01:07:04ZengAIP Publishing LLCAIP Advances2158-32262012-09-0123032135032135-1010.1063/1.4746023035203ADVThe electronic and optical properties of carbon-doped SrTiO3: Density functional characterizationN. Li0K. L. Yao1Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 518055, P. R. ChinaSchool of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, P. R. ChinaThe 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.http://dx.doi.org/10.1063/1.4746023 |
| spellingShingle | N. Li K. L. Yao The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization AIP Advances |
| title | The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization |
| title_full | The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization |
| title_fullStr | The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization |
| title_full_unstemmed | The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization |
| title_short | The electronic and optical properties of carbon-doped SrTiO3: Density functional characterization |
| title_sort | electronic and optical properties of carbon doped srtio3 density functional characterization |
| url | http://dx.doi.org/10.1063/1.4746023 |
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