Electron and Hole Polarons at the BiVO4–Water Interface

Authors: Julia Wiktor1*, Alfredo Pasquarello1*

  1. Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • Corresponding authors emails: julia.wiktor@chalmers.se, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:2019.0035/v1 (version v1, submitted on 01 July 2019)

How to cite this entry

Julia Wiktor, Alfredo Pasquarello, Electron and Hole Polarons at the BiVO4–Water Interface, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0035/v1.


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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File name Size Description
MD5MD5: d135c36d34b756098e371ee5efbe1155
60.0 MiB The MD trajectory for the hole polaron at the BiVO4–water interface
MD5MD5: ef36d87b333b3b957ad6e355cad9733f
62.5 MiB The MD trajectory for the electron polaron at the BiVO4–water interface


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.


MARVEL molecular dynamics polarons BiVO4 water splitting

Version history

01 July 2019 [This version]