Original title: Spatially separated HOMO/LUMO at interface of polypyrrole physisorbed on oxidized nanodiamond facets
Authors: Matunová, Petra ; Jirásek, Vít ; Rezek, Bohuslav
Document type: Papers
Conference/Event: NANOCON 2016. International Conference on Nanomaterials - Research and Application /8./, Brno (CZ), 20161019
Year: 2017
Language: eng
Abstract: Nanodiamond particles (NDs) have recently risen in popularity owing to their unique and perspective properties. Merging NDs with organic molecules, such as polypyrrole (PPy), into hybrid organic-semiconductor functional systems gives rise to potential applications in photovoltaics (PV), which is supported by prior experimentally observed charge transfer between bulk diamond and PPy. This work focuses on the most relevant (111) and (100) O-terminated ND facets with different coverage of surface terminating oxygens in ether, epoxide, ketone, and peroxide positions. We use density functional theory (DFT) computations employing B3LYP functional and 6-31G(d) basis set. Energetically the most favorable oxidized ND facets were further optimized with PPy in physisorbed configurations. Analysis of geometry, binding energy, HOMO-LUMO gap, and charge transfer was done on the relaxed PPy-ND structures. Multiple hydrogen bonds are formed between PPy amino groups and O atoms on ND surface.
Keywords: charge transfer; density functional theory; diamond; naoparticules; polypyrrole
Project no.: GA15-01809S (CEP)
Funding provider: GA ČR
Host item entry: NANOCON 2016 8th International Conference on Nanomaterials - Research & Application. Conference proceedings, ISBN 978-80-87294-71-0
Note: Související webová stránka: https://www.nanocon.eu/cz/sbornik-nanocon-2016/

Institution: Institute of Physics AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0274533

Permalink: http://www.nusl.cz/ntk/nusl-364672


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Research > Institutes ASCR > Institute of Physics
Conference materials > Papers
 Record created 2017-10-04, last modified 2022-09-29


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