Chemical modifications suppress anharmonic effects in the lattice dynamics of organic semiconductors
Asher, Maor and Jouclas, Rémy and Bardini, Marco and Diskin-Posner, Yael and Khan, Nitzan and Korobko, Roman and Kennedy, Alan R. and Silva de Moraes, Lygia and Schweicher, Guillaume and Liu, Jie and Beljonne, David and Geerts, Yves and Yaffe, Omer (2022) Chemical modifications suppress anharmonic effects in the lattice dynamics of organic semiconductors. ACS Materials Au, 2 (6). pp. 699-708. ISSN 2694-2461 (https://doi.org/10.1021/acsmaterialsau.2c00020)
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Abstract
The lattice dynamics of organic semiconductors has a significant role in determining their electronic and mechanical properties. A common technique to control these macroscopic properties is to chemically modify the molecular structure. These modifications are known to change the molecular packing, but their effect on the lattice dynamics is relatively unexplored. Therefore, we investigate how chemical modifications to a core [1]benzothieno[3,2-b]benzothiophene (BTBT) semiconducting crystal affect the evolution of the crystal structural dynamics with temperature. Our study combines temperature-dependent polarization-orientation (PO) low-frequency Raman measurements with first-principles calculations and single-crystal X-ray diffraction measurements. We show that chemical modifications can indeed suppress specific expressions of vibrational anharmonicity in the lattice dynamics. Specifically, we detect in BTBT a gradual change in the PO Raman response with temperature, indicating a unique anharmonic expression. This anharmonic expression is suppressed in all examined chemically modified crystals (ditBu-BTBT and diC8-BTBT, diPh-BTBT, and DNTT). In addition, we observe solid-solid phase transitions in the alkyl-modified BTBTs. Our findings indicate that π-conjugated chemical modifications are the most effective in suppressing these anharmonic effects.
ORCID iDs
Asher, Maor, Jouclas, Rémy, Bardini, Marco, Diskin-Posner, Yael, Khan, Nitzan, Korobko, Roman, Kennedy, Alan R. ORCID: https://orcid.org/0000-0003-3652-6015, Silva de Moraes, Lygia, Schweicher, Guillaume, Liu, Jie, Beljonne, David, Geerts, Yves and Yaffe, Omer;-
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Item type: Article ID code: 81403 Dates: DateEvent9 November 2022Published5 July 2022Published Online8 June 2022AcceptedSubjects: Science > Chemistry Department: Faculty of Science > Pure and Applied Chemistry Depositing user: Pure Administrator Date deposited: 07 Jul 2022 14:33 Last modified: 23 Nov 2024 03:26 Related URLs: URI: https://strathprints.strath.ac.uk/id/eprint/81403