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

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

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DOI - Digital Object Identifier

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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

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Czech description

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Type

D - Article in proceedings

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2016

Confidentiality

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

Article name in the collection

NANOCON 2016 LIST OF ABSTRACTS

ISBN

978-80-87294-68-0

ISSN

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e-ISSN

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Number of pages

5

Pages from-to

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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

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