materialscloud:2019.0035/v1

Electron and Hole Polarons at the BiVO4–Water Interface

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]

Publication date: Jul 01, 2019

How to cite this record

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

Description

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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Files

File name Size Description
holeinter.xyz.gz
MD5md5:d135c36d34b756098e371ee5efbe1155
60.0 MiB The MD trajectory for the hole polaron at the BiVO4–water interface
electroninter.xyz.gz
MD5md5:ef36d87b333b3b957ad6e355cad9733f
62.5 MiB The MD trajectory for the electron polaron at the BiVO4–water interface

License

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

Keywords

MARVEL molecular dynamics polarons BiVO4 water splitting

Version history:

2019.0035/v1 (version v1) [This version] Jul 01, 2019 DOI10.24435/materialscloud:2019.0035/v1