Singlet Fission in Thin Solid Films of Bis(thienyl)diketopyrrolopyrroles.
Chempluschem
; 85(12): 2689-2703, 2020 12.
Article
in En
| MEDLINE
| ID: mdl-33332757
ABSTRACT
The singlet fission (SF) process discovered in bis(thienyl)diketopyrrolopyrroles (TDPPs) can boost their potential for photovoltaics (PV). The crystal structures of TDPP analogs carrying n-hexyl, n-butyl, or 2-(adamant-1-yl)ethyl substituents are similar, but contain increasingly slipped stacked neighbor molecules. The observed SF rate constants, kSF , (7±4), (9±3) and (5.6±1.9) ns-1 for thin films of the three compounds, respectively, are roughly equal, but the triplet quantum yields vary strongly (120±40), (160±40) and (70±16), respectively. The recent molecular pair model reproduces the near equality of all three kSF at the crystal geometries and identifies all possible pair arrangements in which SF is predicted to be faster, by up to two orders of magnitude. However, it is also clear that the presently non-existent ability to predict the rates of processes competing with SF is pivotal for providing a guide for efforts to optimize the materials for PV.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Type of study:
Prognostic_studies
Language:
En
Journal:
Chempluschem
Year:
2020
Document type:
Article
Affiliation country:
Czech Republic
Publication country:
ALEMANHA
/
ALEMANIA
/
DE
/
DEUSTCHLAND
/
GERMANY