title: Bandgap engineering of Magnéli phase Ti(n)O(2n-1): Electron-hole self-compensation.
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.
authors.affiliation: State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.
authors.forename: Mang
authors.initials: M
authors.lastname: Niu
authors.affiliation: State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, People's Republic of China.
authors.forename: Huaqiao
authors.initials: H
authors.lastname: Tan
authors.affiliation: State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.
authors.forename: Daojian
authors.initials: D
authors.lastname: Cheng
authors.affiliation: State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, People's Republic of China.
authors.forename: Zaicheng
authors.initials: Z
authors.lastname: Sun
authors.affiliation: State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.
authors.forename: Dapeng
authors.initials: D
authors.lastname: Cao