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Computational study of structure, electronic, and microscopic charge transport properties of small conjugated diketopyrrolopyrrole‐thiophene molecules
Author(s) -
Makarova Maria V.,
Semenov Sergey G.,
Guskova Olga A.
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25205
Subject(s) - thiophene , conjugated system , chemical physics , molecule , charge (physics) , materials science , polymer , electronic structure , small molecule , computational chemistry , electron transport chain , nanotechnology , chemistry , organic chemistry , physics , biochemistry , quantum mechanics , composite material
Abstract π‐Conjugated small molecules containing diketopyrrolopyrrole (DPP) and thiophene moieties represent a modern class of functional materials that exhibit promising charge transport properties and therefore have great potential as building blocks of active elements of electronic devices. As a starting point of this computational study, the molecular structure, electronic characteristics, and reorganization energies associated with electron or hole transfer are considered. Prediction of molecular crystal packing is followed by the calculation of couplings between adjacent molecules and detection of the effective charge transfer pathways. Finally, the rates of charge transfer process are evaluated. The obtained results shed light not only on the properties of materials containing low‐molecular species but also serve as a benchmark for further classical force‐field simulations of DPP‐based polymers.