Disorder-induced electron and hole trapping in amorphous TiO 2

摘要: Thin films of amorphous (a)–TiO 2 are ubiquitous as photocatalysts, protective coatings, photo-anodes, and in memory applications, where they are exposed to excess electrons and holes. We investigate trapping of excess electrons and holes in the bulk of pure amorphous titanium dioxide, a–TiO 2, using hybrid density-functional theory (h-DFT) calculations. Fifty 270-atom a–TiO 2 structures were produced using classical molecular dynamics and their geometries fully optimized using h-DFT simulations. They have the density, distribution of …