Three-Dimensional Opto-Electro-Thermal Coupled Modeling of Perovskite Solar Cells Using Comsol and Heat Transfer Interface Optimization

Abstract Thermal characteristics significantly affect the performance and long-term stability of perovskite solar cells (PSCs), but comprehensive investigations in this area remain limited. In nanoscale PSCs, direct measurement of internal temperature and heat flux density is challenging, making thermal simulation an essential tool to explore heat generation and distribution mechanisms. This work presents a systematic three-dimensional simulation of the optoelectronic—thermal coupling behavior in typical PSCs. The model fully integrates electromagnetic wave propagation, absorption, reflection, and transmission under AM1.5G solar illumination, along with carrier generation, transport, and recombination, coupled with heat generation, conduction, and natural convective cooling within a multiphysics framework. The simulation outputs include Joule heating, non-radiative recombination heat, heat flux distribution across functional layers, carrier concentration, electric field distribution, Shockley-Read-Hall (SRH) recombination heat, total heat flux, and the steady-state temperature profiles. These results provide valuable insights into energy conversion and thermal transport within PSCs. Thermal accumulation during operation can induce material degradation, ultimately compromising device efficiency and lifespan. And hence, the effective thermal management strategies are crucial for improving PSCs' operational reliability. To address this, an interfacial engineering approach is proposed utilizing Aluminum nitride thin films to optimize thermal management within PSCs, thereby enhancing their thermal stability and extending device lifespan.