Bandgap engineering of Magnéli phase Ti{sub n}O{sub 2n−1}: Electron-hole self-compensation

Journal Article · Fri Aug 07 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4928062· OSTI ID:22493493

Niu, Mang ^[1]; Tan, Huaqiao; Sun, Zaicheng ^[2]; Cheng, Daojian; Cao, Dapeng ^[1]

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1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029 (China)
2. State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033 (China)

An electron-hole self-compensation effect is revealed and confirmed in nitrogen doped Magnéli phase Ti{sub n}O{sub 2n−1} (n = 7, 8, and 9) by using hybrid density functional theory calculations. We found that the self-compensation effect between the free electrons in Magnéli phase Ti{sub n}O{sub 2n−1} (n = 7, 8, and 9) and the holes induced by p-type nitrogen doping could not only prevent the recombination of photo-generated electron-hole pairs, but also lead to an effective bandgap reduction. This novel electron-hole self-compensation effect may provide a new approach for bandgap engineering of Magnéli phase metal suboxides.

• OSTI ID: 22493493
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRONS
ENERGY GAP
HOLES
NITROGEN
NITROGEN DIOXIDE
PHASE STABILITY
PHASE STUDIES
P-TYPE CONDUCTORS
RECOMBINATION
REDUCTION
TITANIUM OXIDES