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.

Základní údaje

Originální název

Optical Absorption Properties in Pentacene/Tetracene Solid Solutions

Autoři

Vydání

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

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.800

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/24:00135599

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

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

Štítky

14312020, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 3. 4. 2024 16:37, Mgr. Jiří Novák, Ph.D.

Anotace

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 a Frank SCHREIBER. Optical Absorption Properties in Pentacene/Tetracene Solid Solutions. Journal of Physical Chemistry. Washington, D.C.: American Chemical Society, 2024, roč. 128, č. 4, s. 747-760. ISSN 1089-5639. Dostupné z: https://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 = {https://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 a Frank SCHREIBER. Optical Absorption Properties in Pentacene/Tetracene Solid Solutions. \textit{Journal of Physical Chemistry}. Washington, D.C.: American Chemical Society, 2024, roč.~128, č.~4, s.~747-760. ISSN~1089-5639. Dostupné z: https://doi.org/10.1021/acs.jpca.3c06737.

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