Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 6, Pages 2624-2629Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp808483a
Keywords
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Funding
- National Basic Research Program of China (973 program) [2007CB613302]
- National Natural Science Foundation of China [10774091]
- Natural Science Foundation of Shandong Province [Y2007A18]
- Specialized Research Fund for the Doctoral Program of Higher Education [20060422023]
- Office of Basic Energy Sciences, Division of Materials Sciences, U.S. Department of Energy [DE-FG02-86ER45259]
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The structural and electronic properties of two possible substitutional carbon-doped structures of anatase and rutile TiO2 [i.e., C for O (C@O)- and C for Ti (C@Ti)-doped TiO2] were studied by performing first-principle density functional theory calculations. In C-doped TiO2 with C@O, the band gap changes slightly, but the doped carbon introduces spin-polarized gap states of C 2p orbital in character. Thus, the associated electron excitations among the valence band, the conduction band, and the gap states explain the various visible-light absorption thresholds observed for C anion-doped TiO2. For C-doped anatase and rutile TiO2 with C@Ti, the doped C atom does not induce spin-polarized states. For C-doped anatase TiO2 with C@Ti, the optical absorption energy is reduced by about 0.18 eV, and the C dopant forms a linear O-C-O unit with short C-O distance resembling carbon dioxide, which is consistent with experiment. In C-doped rutile TiO2 with C@Ti, C-doping reduces the optical absorption energy by about 0.3 eV.
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