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On the Physical Origins of Charge Separation at Donor–Acceptor Interfaces in Organic Solar Cells: Energy Bending versus Energy Disorder
Author(s) -
Sousa Leonardo Evaristo,
Coropceanu Veaceslav,
da Silva Filho Demétrio Antônio,
Sini Gjergji
Publication year - 2020
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900230
Subject(s) - kinetic energy , chemical physics , materials science , acceptor , organic solar cell , monte carlo method , band bending , charge (physics) , kinetic monte carlo , electron , electric potential energy , molecular physics , atomic physics , energy (signal processing) , chemistry , condensed matter physics , optoelectronics , physics , classical mechanics , quantum mechanics , statistics , mathematics , composite material , polymer
Charge separation (CS) is a central process in the working of organic solar cells (OSC). Despite the strong electron–hole (e–h) Coulombic attraction at the donor–acceptor (D–A) interface, the bound e–h pairs do separate into free charges following an ultrafast process. To explain these results, several models have been proposed. By means of kinetic Monte Carlo simulations, the energy bending (EB) at the D–A interface is considered as the driving force for CS against the impact of energy disorder. The results suggest that, while entropy and energy disorder alone allow for the bound e–h pairs to escape charger recombination, the efficiency of CS increases by several times and its timescale decreases significantly in the presence of EB, approaching experimental findings. The impact of external electric fields on CS efficiency is found to stem from insufficient amount of EB. Importantly, the results indicate that, in the absence of EB, simply improving charge carrier mobility in bulk has no effect on the performances of OSC, thus orienting the new materials design strategy toward preferably targeting interfacial properties. Guidelines regarding how to introduce EB at the D–A interface are also discussed.