DFT calculations reveal pronounced HOMO–LUMO spatial separation in polypyrrole–nanodiamond systems-Reference-Cited by-同舟云学术

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DFT calculations reveal pronounced HOMO–LUMO spatial separation in polypyrrole–nanodiamond systems

Published:2019 Issue:21 Volume:21 Page:11033-11042
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Matunová Petra¹²³⁴⁵^ORCID,Jirásek Vít⁵⁶⁷⁴^ORCID,Rezek Bohuslav¹²³⁴⁵^ORCID

Affiliation:

1. Faculty of Electrical Engineering

2. Czech Technical University

3. 166 27 Prague 6

4. Czech Republic

5. Institute of Physics

6. Czech Academy of Sciences

7. 162 00 Prague 6

Abstract

Spatial separation and variable energy gap between the HOMO and LUMO at the polypyrrole–nanodiamond interface were calculated by DFT.

Funder

Grantová Agentura České Republiky

European Regional Development Fund

European Cooperation in Science and Technology

České Vysoké Učení Technické v Praze

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP07622G

Reference75 articles.

1. Solar cell efficiency tables (version 49)

2. Ab initio calculation of pentacene–PbSe hybrid interface for photovoltaic applications

3. Electronic structure of p-type perylene monoimide-based donor–acceptor dyes on the nickel oxide (100) surface: a DFT approach

4. Diamond Nanoparticles: Jewels for Chemistry and Physics

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