Modeling Ion Transport and Hysteresis Phenomena in Perovskite Solar Cells Using Drift-Diffusion Simulation

Hybrid organic–inorganic perovskites, particularly methylammonium lead iodide (MAPbI₃), have attracted considerable interest due to their exceptional photoelectric properties, making them promising candidates for next-generation solar cells [1,2]. However, despite these advantages, MAPbI₃-based perovskites are susceptible to ion migration, during which dissociation into methylammonium (MA⁺) and iodide (I⁻) ions occurs [3]. This phenomenon leads to instability in device performance, including the emergence of hysteresis in current–voltage (J–V) characteristics.

In this study, drift-diffusion modeling is employed to analyze these effects. This approach enables a detailed investigation of hysteresis behavior and allows for the assessment of how scan rate, carrier lifetime, and charge carrier mobility influence the shape of the J–V curves in perovskite solar cells [4].

The mobilities of cations and anions are equal (μₐ = μ_c). At high mobility (10⁻⁸ cm²/V·s), the J–V curve appears symmetric with minimal hysteresis, indicating rapid ion redistribution and efficient compensation of the internal electric field. In contrast, the results show in which cation mobility is fixed at 10⁻¹² cm²/V·s, while anion mobility varies from 10⁻⁸ to 10⁻¹² cm²/V·s. As anion mobility decreases, hysteresis progressively intensifies: at the lowest value (μₐ = 10⁻¹² cm²/V·s), the reverse J–V curve exhibits a pronounced shift, indicating significant distortion in charge transport processes.

This work was supported by Grant No. AP27508227 of the Ministry of Science and Higher Education of the Republic of Kazakhstan.