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Computational study of structure, electronic, and microscopic charge transport properties of small conjugated diketopyrrolopyrrole-thiophene molecules

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...

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Bibliographic Details
Published in:International journal of quantum chemistry 2016-10, Vol.116 (20), p.1459-1466
Main Authors: Makarova, Maria V., Semenov, Sergey G., Guskova, Olga A.
Format: Article
Language:English
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Summary: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. π‐Conjugated small molecules containing diketopyrrolopyrrole 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. A combination of density functional theory, molecular mechanics and Monte Carlo simulations provides new insight in the molecular structure, electronic and transport properties, crystal packing of two conformers of DPP‐based system symmetrically disubstituted with bithiophenes.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.25205