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Gap variability upon packing in organic photovoltaics.

ABSTRACT: The variation of the HOMO-LUMO band gap is explored for varying packing arrangements of the 4mod BT-4TIC donor-acceptor molecule pair, by means of a high-throughput ab-initio random structure search of packing possibilities. 350 arrangements of the dimer have been relaxed from initial random dispositions, using non-local density-functional theory. We find that the electronic band gap varies within 0.3 eV, and that this magnitude, the binding energy, and the geometry are not significantly correlated. A clearly favoured structure is found with a binding energy of 1.75±0.07 eV, with all but three other arrangements displaying values of less than one third of this highest binding one, which involves the aliphatic chain of 4TIC.

SUBMITTER: Lopez-Duran D

PROVIDER: S-EPMC7297352 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Gap variability upon packing in organic photovoltaics.

López-Durán D D Plésiat Etienne E Krompiec Michal M Artacho Emilio E

PloS one 20200616 6

The variation of the HOMO-LUMO band gap is explored for varying packing arrangements of the 4mod BT-4TIC donor-acceptor molecule pair, by means of a high-throughput ab-initio random structure search of packing possibilities. 350 arrangements of the dimer have been relaxed from initial random dispositions, using non-local density-functional theory. We find that the electronic band gap varies within 0.3 eV, and that this magnitude, the binding energy, and the geometry are not significantly correla ...[more]

PMID: 32544157

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