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Bandgap engineering of Magnéli phase Ti(n)O(2n-1): Electron-hole self-compensation
Mang Niu1, Huaqiao Tan2, Daojian Cheng1
1State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.
Abstract:
An electron-hole self-compensation effect is revealed and confirmed in nitrogen doped Magnéli phase Ti(n)O(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(n)O(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.
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