Band energy control of molybdenum oxide by surface hydration
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.
|Authors||Butler, K. T., Crespo-Otero, R., Buckeridge, J., Scanlon, D. O., Bovill, E., Lidzey, D. and Walsh, A.|
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.
|Journal||Applied Physics Letters|
|Journal citation||107, p. 231605|
|Digital Object Identifier (DOI)||doi:10.1063/1.4937460|
|Web address (URL)||https://aip.scitation.org/doi/abs/10.1063/1.4937460|
|17 Sep 2015|
|Publication process dates|
|Submitted||10 Dec 2015|
|Deposited||21 Oct 2019|
|Accepted author manuscript|
CC BY 4.0
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