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Spatially separated HOMO/LUMO at interface of polypyrrole physisorbed on oxidized nanodiamond facets

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F16%3A00307348" target="_blank" >RIV/68407700:21230/16:00307348 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Spatially separated HOMO/LUMO at interface of polypyrrole physisorbed on oxidized nanodiamond facets

  • Original language description

    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 organicsemiconductor functional systems gives rise to potential applications in photovoltaics, 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 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. PPy on 1 x 1 reconstructions is energetically favorable with exothermic binding energy (2.7 eV) and high charge transfer (up to 0.26 e-) in the dark. The HOMO-LUMO at the PPy-ND interface becomes spatially separated and significantly closer in energy (down to about 1 eV). These features may be beneficial for photovoltaic applications of nanodiamond.

  • Czech name

  • Czech description

Classification

  • Type

    D - Article in proceedings

  • CEP classification

    BM - Solid-state physics and magnetism

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2016

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Article name in the collection

    NANOCON 2016 LIST OF ABSTRACTS

  • ISBN

    978-80-87294-68-0

  • ISSN

  • e-ISSN

  • Number of pages

    5

  • Pages from-to

  • Publisher name

    TANGER

  • Place of publication

    Ostrava

  • Event location

    Brno

  • Event date

    Oct 19, 2016

  • Type of event by nationality

    WRD - Celosvětová akce

  • UT code for WoS article