Experimentally Calibrated Kinetic Monte Carlo Model Reproduces Organic Solar Cell Current-Voltage Curve

Abstract

Kinetic Monte Carlo (KMC) simulations are a powerful tool to study the dynamics of charge carriers in organic photovoltaics. However, the key characteristic of any photovoltaic device, its current-voltage ($J$-$V$) curve under solar illumination, has proven challenging to simulate using KMC. The main challenges arise from the presence of injecting contacts and the importance of charge recombination when the internal electric field is low, i.e., close to open-circuit conditions. In this work, an experimentally calibrated KMC model is presented that can fully predict the $J$-$V$ curve of a disordered organic solar cell. It is shown that it is crucial to make experimentally justified assumptions on the injection barriers, the blend morphology, and the kinetics of the charge transfer state involved in geminate and nongeminate recombination. All of these properties are independently calibrated using charge extraction, electron microscopy, and transient absorption measurements, respectively. Clear evidence is provided that the conclusions drawn from microscopic and transient KMC modeling are indeed relevant for real operating organic solar cell devices.

arXiv commentfinal version; license updated

References in corpus (4)

• Encounter-Limited Charge Carrier Recombination in Phase Separated Organic Semiconductor Blends
• Experimentally Validated Hopping-Transport Model for Energetically Disordered Organic Semiconductors
• Watching Space Charge Build up in an Organic Solar Cell
• Effect of Imbalanced Charge Transport on the Interplay of Surface and Bulk Recombination in Organic Solar Cells

Cited by in corpus (5)

• How to Reduce Charge Recombination in Organic Solar Cells: There Are Still Lessons to Learn from P3HT:PCBM
• Slow Relaxation of Photogenerated Charge Carriers Boosts Open-Circuit Voltage of Organic Solar Cells
• Jumping kinetic Monte Carlo: Fast and accurate simulations of partially delocalised charge transport in organic semiconductors
• Hot Carrier Organic Solar Cells
• General Rules for the Impact of Energetic Disorder and Mobility on Nongeminate Recombination in Phase-Separated Organic Solar Cells