Three-phase junction for modulating electron-hole migration in anatase-rutile photocatalysts.

ABSTRACT: The heterophase solid-solid junction as an important type of structure unit has wide applications for its special mechanics and electronic properties. Here we present a first three-phase atomic model for the anatase-rutile TiO₂ heterophase junction and determine its optical and electronic properties, which leads to resolution of the long-standing puzzles on the enhanced photocatalytic activity of anatase-rutile photocatalysts. By using a set of novel theoretical methods, including crystal phase transition pathway sampling, interfacial strain analysis and first principles thermodynamics evaluation of holes and electrons, we identify an unusual structurally ordered three-phase junction, a layer-by-layer "T-shaped" anatase/TiO₂-II/rutile junction, for linking anatase wit

SUBMITTER: Zhao WN 

PROVIDER: S-EPMC5659171 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature