Band energy control of molybdenum oxide by surface hydration
Creators
- 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)
Description
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
Additional details
Identifiers
- DOI
- 10.1063/1.4937460;
Publishing Information
- Journal Title
- Applied Physics Letters
- Journal Volume
- 107
- Journal Issue
- 23
- Journal Page Range
- p. 231605-231605.5
- ISSN
- 0003-6951
- CODEN
- APPLAB
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 47056165
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- BUFFERS; CARRIERS; DENSITY FUNCTIONAL METHOD; FULLERENES; HYDRATION; INTERFACES; LAYERS; MOLYBDENUM OXIDES; PERFORMANCE; SOLAR CELLS; SURFACES
- Descriptors DEC
- CALCULATION METHODS; CARBON; CHALCOGENIDES; DIRECT ENERGY CONVERTERS; ELEMENTS; EQUIPMENT; MOLYBDENUM COMPOUNDS; NONMETALS; OXIDES; OXYGEN COMPOUNDS; PHOTOELECTRIC CELLS; PHOTOVOLTAIC CELLS; REFRACTORY METAL COMPOUNDS; SOLAR EQUIPMENT; SOLVATION; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2015 AIP Publishing LLC