Issue 45, 2023

High pressure behaviour of the organic semiconductor salt (TTF-BTD)2I3

Abstract

This study focuses on the effect of structure compression and cooling on the stereoelectronic properties of the planar π-conjugated TTF-BTD (TTF = tetrathiafulvalene; BTD = 2,1,3-benzothiadiazole) molecule, a prototypical example in which an electron-donor moiety is compactly annulated to an electron-acceptor moiety. Its partially oxidised iodine salt (TTF-BTD)2I3 is a crystalline semiconductor featuring segregated columns of TTF+0.5 units stacked via alternating short and long π–π interactions. We studied TTF-BTD at temperatures ranging from 300 K to 90 K and at pressures up to 7.5 GPa, using both X-ray diffraction and Raman spectroscopy to determine the properties of the compressed samples. Periodic DFT calculations and several theoretical tools were employed to characterize the calculated structural modifications and to predict the structural changes up to 60 GPa. The existence of an unprecedented new phase is predicted above 20 GPa, following a covalent bond formation between two neighbouring TTF-BTD units.

Graphical abstract: High pressure behaviour of the organic semiconductor salt (TTF-BTD)2I3

Supplementary files

Article information

Article type
Paper
Submitted
31 aug 2023
Accepted
01 nov 2023
First published
01 nov 2023
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2023,25, 31410-31417

High pressure behaviour of the organic semiconductor salt (TTF-BTD)2I3

F. Montisci, A. Lanza, M. Fisch, C. Sonneville, Y. Geng, S. Decurtins, C. Reber, S. Liu and P. Macchi, Phys. Chem. Chem. Phys., 2023, 25, 31410 DOI: 10.1039/D3CP04220K

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