jp6b06755_si_001.pdf (4.75 MB)
Structure–Property Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects
journal contribution
posted on 2016-11-08, 00:00 authored by Charlotte Brückner, Frank Würthner, Klaus Meerholz, Bernd EngelsInterface
structures of a variety of molecular p-type semiconductors
in heterojunction with fullerene C60 were generated in
molecular dynamic simulations. Using the dimer method (i.e., dimers
were used as the quantum-mechanical system) along with a continuum
solvation approach and macroscopic electric fields, energetic profiles
of the interfaces of organic solar cells (OSCs) were calculated. Several
important loss mechanisms, such as exciton trapping, charge trapping,
and interfacial charge-transfer traps, were observed. Structure–property
relationships were established. They reveal that apart from the molecular
orientation and dipolarity, molecular size is an important parameter
that influences potential loss mechanisms.
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dipolarityp-typeinfluenceloss mechanismsinterfacei.edimersSeveralmacroscopicorientationRelationshipvarietycharge-transfersemiconductorchargeOSCmethodprofileOrganic Solar Cellsrelationshipcontinuum solvation approachexcitonAtomistic Multiscale SimulationsProcesseRelevantparameterThermodynamic Aspects Interface structuresheterojunctionsimulationtrapfullerene C 60dimerquantum-mechanical
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