Prediction of Dual-Doped Integrated CsPbBr3–CsPbCl3 Perovskite Heterostructure for Practical Photocatalytic Water Splitting with a New Descriptor

Photocatalytic water splitting has always been a field where breakthroughs are expected to solve energy and environmental problems. However, current catalysts suffer from low activity in mismatched catalytic environments and high cost. Herein, we designed a series of integrated CsPbBr3–CsPbCl3 heterostructures to explore their catalytic capability. Based on extensive calculations, we discovered the inner connection between dopant atoms and the catalytic performance and proposed a new descriptor by applying the Least Absolute Shrinkage and Selection Operator (LASSO) analysis. After systematic screening, the CsPbBr3:Ni–CsPbCl3:Co system is found to be promising for single-catalyst overall water splitting under the same environment. Furthermore, a smaller bandgap that covers the redox potential of water splitting suggests the capability for photocatalysis. Besides, the CsPbBr3:Ni–CsPbCl3:Co system bulk-doped by Co could conduct the photocatalysis with better performance.