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

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název statě ve sborníku

NANOCON 2016 LIST OF ABSTRACTS

ISBN

978-80-87294-68-0

ISSN

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e-ISSN

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Počet stran výsledku

5

Strana od-do

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Název nakladatele

TANGER

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

19. 10. 2016

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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