Structure–Property Relationships from Atomistic
Multiscale Simulations of the Relevant Processes in Organic Solar
Cells. I. Thermodynamic Aspects
Charlotte Brückner
Frank Würthner
Klaus Meerholz
Bernd Engels
10.1021/acs.jpcc.6b06755.s001
https://acs.figshare.com/articles/journal_contribution/Structure_Property_Relationships_from_Atomistic_Multiscale_Simulations_of_the_Relevant_Processes_in_Organic_Solar_Cells_I_Thermodynamic_Aspects/4487855
Interface
structures of a variety of molecular p-type semiconductors
in heterojunction with fullerene C<sub>60</sub> 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.
2016-11-08 00:00:00
dipolarity
p-type
influence
loss mechanisms
interface
i.e
dimers
Several
macroscopic
orientation
Relationship
variety
charge-transfer
semiconductor
charge
OSC
method
profile
Organic Solar Cells
relationship
continuum solvation approach
exciton
Atomistic Multiscale Simulations
Processe
Relevant
parameter
Thermodynamic Aspects Interface structures
heterojunction
simulation
trap
fullerene C 60
dimer
quantum-mechanical