Bandgap engineering of Magnéli phase TinO2n−1: Electron-hole self-compensation

Abstract

An electron-hole self-compensation effect is revealed and confirmed in nitrogen doped Magnéli phase TinO2n−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 TinO2n−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.