Optical Absorption Properties in Pentacene/Tetracene Solid
Solutions

J 2024

Optical Absorption Properties in Pentacene/Tetracene Solid Solutions

UNGER, Frederik, Daniel LEPPLE, Maximilian ASBACH, Luca CRACIUNESCU, Clemens ZEISER et. al.

Basic information

Original name

Optical Absorption Properties in Pentacene/Tetracene Solid Solutions

Authors

UNGER, Frederik (276 Germany), Daniel LEPPLE (276 Germany), Maximilian ASBACH (276 Germany), Luca CRACIUNESCU (642 Romania), Clemens ZEISER (276 Germany), Andreas F KANDOLF (276 Germany), Zbyněk FIŠER (203 Czech Republic, belonging to the institution), Jakub HAGARA (703 Slovakia), Jan HAGENLOCHER (276 Germany), Stefan HILLER (276 Germany), Sara HAUG (276 Germany), Marian DEUTSCH (276 Germany), Peter GRÜNINGER (276 Germany), Jiří NOVÁK (203 Czech Republic, guarantor, belonging to the institution), Holger F. BETTINGER (276 Germany), Katharina BROCH (276 Germany), Bernd ENGELS (276 Germany) and Frank SCHREIBER (276 Germany)

Edition

Journal of Physical Chemistry, Washington, D.C. American Chemical Society, 2024, 1089-5639

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10302 Condensed matter physics

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 2.900 in 2022

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1021/acs.jpca.3c06737

UT WoS

001156036900001

Keywords in English

Absorption; Absorption spectroscopy; Cluster chemistry; Molecules; Phase transitions

Abstract

V originále

Modifying the optical and electronic properties of crystalline organic thin films is of great interest for improving the performance of modern organic semiconductor devices. Therein, the statistical mixing of molecules to form a solid solution provides an opportunity to fine-tune optical and electronic properties. Unfortunately, the diversity of intermolecular interactions renders mixed organic crystals highly complex, and a holistic picture is still lacking. Here, we report a study of the optical absorption properties in solid solutions of pentacene and tetracene, two prototypical organic semiconductors. In the mixtures, the optical properties can be continuously modified by statistical mixing at the molecular level. Comparison with time-dependent density functional theory calculations on occupationally disordered clusters unravels the electronic origin of the low energy optical transitions. The disorder partially relaxes the selection rules, leading to additional optical transitions that manifest as optical broadening. Furthermore, the contribution of diabatic charge-transfer states is modified in the mixtures, reducing the observed splitting in the 0-0 vibronic transition. Additional comparisons with other blended systems generalize our results and indicate that changes in the polarizability of the molecular environment in organic thin-film blends induce shifts in the absorption spectrum.

Citovat

UNGER, Frederik, Daniel LEPPLE, Maximilian ASBACH, Luca CRACIUNESCU, Clemens ZEISER, Andreas F KANDOLF, Zbyněk FIŠER, Jakub HAGARA, Jan HAGENLOCHER, Stefan HILLER, Sara HAUG, Marian DEUTSCH, Peter GRÜNINGER, Jiří NOVÁK, Holger F. BETTINGER, Katharina BROCH, Bernd ENGELS and Frank SCHREIBER. Optical Absorption Properties in Pentacene/Tetracene Solid Solutions. Journal of Physical Chemistry. Washington, D.C.: American Chemical Society, 2024, vol. 128, No 4, p. 747-760. ISSN 1089-5639. Available from: https://dx.doi.org/10.1021/acs.jpca.3c06737.

@article{2379583,
   author = {Unger, Frederik and Lepple, Daniel and Asbach, Maximilian and Craciunescu, Luca and Zeiser, Clemens and Kandolf, Andreas F and Fišer, Zbyněk and Hagara, Jakub and Hagenlocher, Jan and Hiller, Stefan and Haug, Sara and Deutsch, Marian and Grüninger, Peter and Novák, Jiří and Bettinger, Holger F. and Broch, Katharina and Engels, Bernd and Schreiber, Frank},
   article_location = {Washington, D.C.},
   article_number = {4},
   doi = {http://dx.doi.org/10.1021/acs.jpca.3c06737},
   keywords = {Absorption; Absorption spectroscopy; Cluster chemistry; Molecules; Phase transitions},
   language = {eng},
   issn = {1089-5639},
   journal = {Journal of Physical Chemistry},
   title = {Optical Absorption Properties in Pentacene/Tetracene Solid Solutions},
   url = {https://pubs.acs.org/doi/10.1021/acs.jpca.3c06737},
   volume = {128},
   year = {2024}
}

TY  - JOUR
ID  - 2379583
AU  - Unger, Frederik - Lepple, Daniel - Asbach, Maximilian - Craciunescu, Luca - Zeiser, Clemens - Kandolf, Andreas F - Fišer, Zbyněk - Hagara, Jakub - Hagenlocher, Jan - Hiller, Stefan - Haug, Sara - Deutsch, Marian - Grüninger, Peter - Novák, Jiří - Bettinger, Holger F. - Broch, Katharina - Engels, Bernd - Schreiber, Frank
PY  - 2024
TI  - Optical Absorption Properties in Pentacene/Tetracene Solid Solutions
JF  - Journal of Physical Chemistry
VL  - 128
IS  - 4
SP  - 747-760
EP  - 747-760
PB  - American Chemical Society
SN  - 10895639
KW  - Absorption
KW  - Absorption spectroscopy
KW  - Cluster chemistry
KW  - Molecules
KW  - Phase transitions
UR  - https://pubs.acs.org/doi/10.1021/acs.jpca.3c06737
N2  - Modifying the optical and electronic properties of crystalline organic thin films is of great interest for improving the performance of modern organic semiconductor devices. Therein, the statistical mixing of molecules to form a solid solution provides an opportunity to fine-tune optical and electronic properties. Unfortunately, the diversity of intermolecular interactions renders mixed organic crystals highly complex, and a holistic picture is still lacking. Here, we report a study of the optical absorption properties in solid solutions of pentacene and tetracene, two prototypical organic semiconductors. In the mixtures, the optical properties can be continuously modified by statistical mixing at the molecular level. Comparison with time-dependent density functional theory calculations on occupationally disordered clusters unravels the electronic origin of the low energy optical transitions. The disorder partially relaxes the selection rules, leading to additional optical transitions that manifest as optical broadening. Furthermore, the contribution of diabatic charge-transfer states is modified in the mixtures, reducing the observed splitting in the 0-0 vibronic transition. Additional comparisons with other blended systems generalize our results and indicate that changes in the polarizability of the molecular environment in organic thin-film blends induce shifts in the absorption spectrum.
ER  -

UNGER, Frederik, Daniel LEPPLE, Maximilian ASBACH, Luca CRACIUNESCU, Clemens ZEISER, Andreas F KANDOLF, Zbyněk FIŠER, Jakub HAGARA, Jan HAGENLOCHER, Stefan HILLER, Sara HAUG, Marian DEUTSCH, Peter GRÜNINGER, Jiří NOVÁK, Holger F. BETTINGER, Katharina BROCH, Bernd ENGELS and Frank SCHREIBER. Optical Absorption Properties in Pentacene/Tetracene Solid Solutions. \textit{Journal of Physical Chemistry}. Washington, D.C.: American Chemical Society, 2024, vol.~128, No~4, p.~747-760. ISSN~1089-5639. Available from: https://dx.doi.org/10.1021/acs.jpca.3c06737.

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