Band energy control of molybdenum oxide by surface hydration

Keith T. Butler, Rachel Crespo-Otero, John Buckeridge, David O. Scanlon, Edward Bovill, David Lidzey, Aron Walsh

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


The application of oxide buffer layers for improved carrier extraction is ubiquitous in organic electronics. However, the performance is highly susceptible to processing conditions. Notably, the interface stability and electronic structure is extremely sensitive to the uptake of ambient water. In this study we use density functional theory calculations to asses the effects of adsorbed water on the electronic structure of MoOx, in the context of polymer-fullerene solar cells based on PCDTBT. We obtain excellent agreement with experimental values of the ionization potential for pristine MoO3 (010). We find that IP and EA values can vary by as much as 2.5 eV depending on the oxidation state of the surface and that adsorbed water can either increase or decrease the IP and EA depending on the concentration of surface water.

Original languageEnglish
Article number231605
JournalApplied Physics Letters
Issue number23
StatePublished - 7 Dec 2015

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