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Title: Band energy control of molybdenum oxide by surface hydration

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{sub 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 MoO{sub 3} (010). We find that IP and EA values can vary by as much as 2.5‚ÄČeV 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.
Authors:
;  [1] ;  [2] ; ;  [3] ; ;  [4]
  1. Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom)
  2. School of Biological and Chemical Sciences, Queen Mary University London, Mile End Road, London E1 4NS (United Kingdom)
  3. University College London, Kathleen Lonsdale Materials Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
  4. Department of Physics and Astronomy, University of Sheffield, Hicks Building, Hounsfield Road, Sheffield S3 7RH (United Kingdom)
Publication Date:
OSTI Identifier:
22486181
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BUFFERS; CARRIERS; DENSITY FUNCTIONAL METHOD; FULLERENES; HYDRATION; INTERFACES; LAYERS; MOLYBDENUM OXIDES; PERFORMANCE; SOLAR CELLS; SURFACES