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 journalArticle

18 Citations (Scopus)

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.

Original languageEnglish
Article number231605
JournalApplied Physics Letters
Volume107
Issue number23
DOIs
Publication statusPublished - 2015 Dec 7

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molybdenum oxides
energy bands
hydration
interface stability
water
electronic structure
surface water
ionization potentials
fullerenes
buffers
solar cells
density functional theory
oxidation
oxides
polymers
electronics

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

Butler, K. T., Crespo-Otero, R., Buckeridge, J., Scanlon, D. O., Bovill, E., Lidzey, D., & Walsh, A. (2015). Band energy control of molybdenum oxide by surface hydration. Applied Physics Letters, 107(23), [231605]. https://doi.org/10.1063/1.4937460
Butler, Keith T. ; Crespo-Otero, Rachel ; Buckeridge, John ; Scanlon, David O. ; Bovill, Edward ; Lidzey, David ; Walsh, Aron. / Band energy control of molybdenum oxide by surface hydration. In: Applied Physics Letters. 2015 ; Vol. 107, No. 23.
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Butler, KT, Crespo-Otero, R, Buckeridge, J, Scanlon, DO, Bovill, E, Lidzey, D & Walsh, A 2015, 'Band energy control of molybdenum oxide by surface hydration', Applied Physics Letters, vol. 107, no. 23, 231605. https://doi.org/10.1063/1.4937460

Band energy control of molybdenum oxide by surface hydration. / Butler, Keith T.; Crespo-Otero, Rachel; Buckeridge, John; Scanlon, David O.; Bovill, Edward; Lidzey, David; Walsh, Aron.

In: Applied Physics Letters, Vol. 107, No. 23, 231605, 07.12.2015.

Research output: Contribution to journalArticle

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Butler KT, Crespo-Otero R, Buckeridge J, Scanlon DO, Bovill E, Lidzey D et al. Band energy control of molybdenum oxide by surface hydration. Applied Physics Letters. 2015 Dec 7;107(23). 231605. https://doi.org/10.1063/1.4937460