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

doi:10.1063/1.4937460

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

Chemistry

Research output: Contribution to journal › Article › peer-review

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 MoO_x, 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 language	English
Article number	231605
Journal	Applied Physics Letters
Volume	107
Issue number	23
DOIs	https://doi.org/10.1063/1.4937460
Publication status	Published - 7 Dec 2015

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Publisher Copyright:
© 2015 AIP Publishing LLC.

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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AU - Buckeridge, John

AU - Scanlon, David O.

AU - Bovill, Edward

AU - Lidzey, David

AU - Walsh, Aron

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AB - 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.

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Band energy control of molybdenum oxide by surface hydration

Abstract

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