Modulating electronic properties of dinitrosoarene polymers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00556654" target="_blank" >RIV/61388963:_____/22:00556654 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/D2TC00760F" target="_blank" >https://doi.org/10.1039/D2TC00760F</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d2tc00760f" target="_blank" >10.1039/d2tc00760f</a>
Alternative languages
Result language
angličtina
Original language name
Modulating electronic properties of dinitrosoarene polymers
Original language description
Using the dinitrosobenzene polymer (1) as a model, we explore how the electronic, transport, and optical properties of a conjugated organic semiconductor can be modulated. Combining computational and experimental tools, we explore the effects of solid-state packing, backbone torsion, surface adsorption, the conjugation in the aromatic core, and substituents. The band gap (E-g) and optical spectrum of 1 are calculated using both GW-BSE with zero-gap renormalization (ZGR) and hybrid TD-DFT, with the former method predicting a value (2.41 eV) in excellent agreement with our diffuse reflectance spectroscopy measurements (2.39 eV). Using GW-BSE-ZGR, changes occurring upon solid-state packing are separated into a contribution arising from (i) the change in the torsional angle and (ii) the change in the screened Coulombic interaction, which strongly affects the exciton binding energies. Comprehensive hybrid TD-DFT calculations find that the effects of substituents on E-g and on transport properties can mostly be explained through changes in the torsional angle theta, and predict a linear dependence between theta and E-g. Extending the conjugation in the aromatic core is found to enhance transport properties and narrow E-g, identifying future synthetic targets. Atomic force microscopy and spectroscopic ellipsometry are used to study 1 adsorbed to a (111) gold surface (1@Au), with the latter method showing a significant narrowing of the band gap to 0.68 eV, in good agreement with TD-DFT predictions.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10401 - Organic chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Materials Chemistry C
ISSN
2050-7526
e-ISSN
2050-7534
Volume of the periodical
10
Issue of the periodical within the volume
14
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
5433-5446
UT code for WoS article
000770384600001
EID of the result in the Scopus database
2-s2.0-85128131268