Publication date: Jul 01, 2019
We determine the transition levels of electron and hole polarons at the BiVO4–water interface through thermodynamic integration within a hybrid functional scheme, thereby accounting for the liquid nature of the water component. The electron polaron is found to be less stable at the interface than in the bulk by 0.18 eV, while for the hole polaron the binding energy increases by 0.20 eV when the charge localizes in the surface layer of BiVO4. These results indicate that interfacial effects on the polaron binding energy and charge distribution are sizeable and cannot trivially be inferred from bulk calculations.
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|60.0 MiB||The MD trajectory for the hole polaron at the BiVO4–water interface|
|62.5 MiB||The MD trajectory for the electron polaron at the BiVO4–water interface|