Three-dimensional opto-electro-thermal coupled modeling and thermal optimization of perovskite solar cells using aluminum nitride interface layers

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 (3D) simulation of the optoelectronic–thermal coupling behavior in typical PSCs. The model fully integrates electromagnetic wave absorption, reflection, and transmission under AM1.5G solar illumination, along with carrier generation 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 recombination heat, total heat flux, and the steady-state temperature profiles. Effective thermal management strategies are crucial for improving PSCs’ operational reliability. To address this, we propose an interfacial thermal management strategy employing an ultrathin aluminum nitride (AlN) layer. The incorporation of AlN effectively reduces perovskite-layer heat generation, suppresses temperature gradients, and accelerates thermal stabilization, thereby enhancing device thermal reliability. This approach demonstrates a scalable route toward the design of thermally robust PSCs architectures, providing practical insights for large-area and industrial applications.