Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory
Christian S. Ahart, Kevin M. Rosso, Jochen Blumberger
Abstract
/(V s), in qualitative agreement with experimental observations. This work provides new fundamental insight into charge carrier transport in hematite with implications for its photocatalytic activity.
Topics & Concepts
Delocalized electronChemistryPolaronElectron mobilityChemical physicsDensity functional theoryCondensed matter physicsFermi levelElectron localization functionHematiteCharge carrierElectronComputational chemistryPhysicsMineralogyQuantum mechanicsOrganic chemistryIron oxide chemistry and applicationsMine drainage and remediation techniquesCopper-based nanomaterials and applications