Hole Polaron Migration in Bulk Phases of TiO<sub>2</sub> Using Hybrid Density Functional Theory
John J. Carey, James A. Quirk, Keith P. McKenna
Abstract
in photocatalysis and photoelectrochemistry, which we discuss.
Topics & Concepts
PolaronBrookiteAnataseChemical physicsDensity functional theoryMaterials scienceSemiconductorTitanium dioxidePhotocatalysisElectron mobilityCharge carrierCondensed matter physicsOptoelectronicsChemistryComputational chemistryPhysicsElectronCatalysisQuantum mechanicsBiochemistryMetallurgyElectronic and Structural Properties of OxidesCopper-based nanomaterials and applicationsChalcogenide Semiconductor Thin Films