2024-03-29T09:52:49Z
https://archive.materialscloud.org/xml
oai:materialscloud.org:167
2019-07-01T00:00:00Z
DOI
Wiktor, Julia
Pasquarello, Alfredo
2019-07-01
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.
https://archive.materialscloud.org/record/2019.0035/v1
doi:10.24435/materialscloud:2019.0035/v1
mcid:2019.0035/v1
oai:materialscloud.org:167
en
Materials Cloud
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
MARVEL
molecular dynamics
polarons
BiVO4
water splitting
Electron and Hole Polarons at the BiVO4–Water Interface
Dataset