Researchers at Chalmers University of Technology have made significant strides in understanding 2D halide perovskites, materials revered for their potential in lightweight solar cells and optical applications but plagued by stability issues. Utilizing advanced computer simulations and machine learning, the team gained insights into how temperature and light affect atomic interactions within these materials. Their findings indicate that the choice of organic linkers can control atomic movement at the material’s surface, crucial for optimizing optical properties. This research, published in ACS Energy Letters, not only enhances the comprehension of 2D perovskite behavior but also paves the way for developing more stable and efficient optoelectronic devices. Moving forward, the team aims to explore more complex systems to further improve material stability and performance.