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 we

SUBMITTER: Montisci F 

PROVIDER: S-EPMC10664187 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature