Molecular engineer halide perovskite/lead chalcogenide heterostructure toward optoelectronic applications: A case study on CsPbBr_3/PbS interface

摘要

Perovskite/PbS heterostructures have been synthesized to improve the performance of halide perovskite-based optoelectronic devices. The preparation of halide perovskites and PbS is often accompanied with molecular ligand coordination and molecular passivation methods. In this manuscript, we build novel CsPbBr3/PbS heterostructures based on interfacial molecular engineering approach, employing first-principles calculations. The interfacial organic molecules simultaneously interact with the CsPbBr3 surface and the PbS surfaces, modifying the nanoscopic structures of the heterostructure. The electronic and optical properties of the CsPbBr3/PbS heterostructures are effectively manipulated via the molecular engineering method. This theoretical study facilitates the understanding and the molecular engineering aspects of halide perovskite-based heterostructures toward optoelectronic applications.