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