研究目的
Investigating the role of energetic disorder on the open-circuit voltage in polymer:fullerene solar cells using kinetic Monte Carlo simulations.
研究成果
The kinetic Monte Carlo analysis reveals that the open-circuit voltage in bulk-heterojunction organic solar cells is significantly influenced by the energetic disorder, particularly at the donor-acceptor interface. Higher interface disorder leads to increased charge densities and non-geminate recombination, reducing Voc. Conversely, correlations in the energetic disorder can enhance Voc by reducing the impact of disorder. These findings highlight the importance of controlling the energetic landscape in the design of high-performance organic solar cells.
研究不足
The study assumes fully localized charge carriers, which may not account for the impact of strongly delocalized charge carriers or excitons. Additionally, the model does not include the effects of external interfaces such as contacts or selective transport layers, focusing solely on the bulk-heterojunction morphology.
1：Experimental Design and Method Selection:
The study employs kinetic Monte Carlo (kMC) simulations to analyze the impact of energetic disorder on the open-circuit voltage (Voc) in organic solar cells (OSCs). The simulations focus on the P3HT:PCBM blend, considering different levels of energetic disorder and its spatial correlation.
2：Sample Selection and Data Sources:
The simulations are based on a model of a bulk-heterojunction OSC, with parameters derived from literature for the P3HT:PCBM system.
3：List of Experimental Equipment and Materials:
The study is computational, utilizing kMC simulations to model charge transport and recombination processes in the OSC.
4：Experimental Procedures and Operational Workflow:
The kMC simulations compute the quasi-Fermi level splitting under various conditions of energetic disorder, including variations at the donor-acceptor interface and correlations in site energies. The simulations track charge carrier energies and densities to analyze their impact on Voc.
5：Data Analysis Methods:
The quasi-Fermi levels are determined by fitting the charge distribution functions to the occupied HOMO/LUMO energy levels, considering the Gaussian density of states and Fermi-Dirac distribution. The concept of effective temperature is used to account for non-equilibrated charge transfer states.
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