Publication date: 22nd July 2026
Bismuth vanadate (BiVO4) represents a promising candidate for photoelectrochemical (PEC) water splitting. It has been shown that polarons play an important role in the water-splitting mechanism by introducing charge transition levels (CTLs) in the band gap and modifying the band alignment. Additionally, the
introduction of oxygen vacancies, which can interact with electron polarons, has been reported to improve the PEC efficiency. However, explicit simulations of water interfaces require large numbers of atoms, and calculations of CTLs involve integration of free energies over long timescales, making ab initio methods
prohibitive. In this work, we train a machine-learning potential that captures electron polarons and oxygen vacancies in multiple charge states to investigate their stability at an explicit BiVO4-water interface. By computing finite-temperature free energies, CTLs, and oxygen-vacancy formation energies as a function of distance from the interface, we determine how the aqueous environment modifies charge trapping and defect energetics relative to bulk BiVO4. While the free-energy differences are temperature independent in bulk BiVO4 due to the harmonic response of the VO4 units, we find that the aqueous interface introduces a clear temperature dependence. By further analyzing the local structural distortions associated with electron localization, we provide a microscopic link between interfacial structure and the stability of localized charges. Finally, we observe vacancy migration near the interface, highlighting the strong impact of the aqueous interface on the stability of oxygen vacancies.
nanoGe is a prestigious brand of successful science conferences that are developed along the year in different areas of the world since 2009. Our worldwide conferences cover cutting-edge materials topics like perovskite solar cells, photovoltaics, optoelectronics, solar fuel conversion, surface science, catalysis and two-dimensional materials, among many others.
Previously nanoGe Spring Meeting (NSM) and nanoGe Fall Meeting (NFM), MATSUS is a multiple symposia conference focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.
International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.
The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.