Electron and Hole Polarons at the BiVO₄–Water Interface
2019
Wiktor, Julia | Pasquarello, Alfredo
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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