Band energy control of molybdenum oxide by surface hydration

Journal article


Butler, K. T., Crespo-Otero, R., Buckeridge, J., Scanlon, D. O., Bovill, E., Lidzey, D. and Walsh, A. (2015). Band energy control of molybdenum oxide by surface hydration . Applied Physics Letters. 107, p. 231605. https://doi.org/10.1063/1.4937460
AuthorsButler, K. T., Crespo-Otero, R., Buckeridge, J., Scanlon, D. O., Bovill, E., Lidzey, D. and Walsh, A.
Abstract

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.

Year2015
JournalApplied Physics Letters
Journal citation107, p. 231605
Digital Object Identifier (DOI)https://doi.org/10.1063/1.4937460
Web address (URL)https://aip.scitation.org/doi/abs/10.1063/1.4937460
Publication dates
Print17 Sep 2015
Publication process dates
Submitted10 Dec 2015
Deposited21 Oct 2019
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Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
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