Abstract
Grain Boundary Controlled Electron Mobility in Polycrystalline Titanium Dioxide
Highlights
Grain-boundary models have been obtained through a systematic screening of different atomic configurations using a classical interatomic potential approach[19] followed by refinement at the density functional theory (DFT) level
DFT calculations are performed within the DFT+U formalism which corrects the SI error sufficiently to allow electron localization to be described while remaining computationally feasible for complex systems containing more than 300 atoms
To investigate the interaction of electrons with the grain boundary defect we attempted to localize an electron polaron at all inequivalent Ti sites within 1 nm of the grain boundary plane. This involved creating a precursor potential well for electron trapping by displacing nearest neighbor anions away from a particular Ti site by 0.1 Å followed by full self-consistent optimization of the structure
Summary
Grain-boundary models have been obtained through a systematic screening of different atomic configurations using a classical interatomic potential approach[19] followed by refinement at the DFT level. We find there is a strong correlation between the calculated trapping energy and the difference in on-site electrostatic potential with respect to the bulk (Figure 1b).
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