Computational approaches to enhance charge transfer and stability in TPBi-(PEA)₂PbI₄ perovskite interfaces through molecular orientation optimization.

ABSTRACT: The optimization of material interfaces is crucial for the performance and longevity of optoelectronic devices. This study focuses on 1,3,5-tris(1-phenyl-1H-benzimidazol-2-yl)benzene (TPBi), a key component in perovskite devices known for its efficient charge transfer capabilities. We investigate the TPBi-(PEA)₂PbI₄ heterostructure interfaces to enhance device durability by optimizing interfacial properties. Our findings reveal that those specific TPBi orientations - at 15 and 30 degrees - ensure strong electronic coupling between TPBi and (PEA)₂PbI₄, which improves stability at these interfaces. Furthermore, orientations at 15 and 60 degrees markedly enhance charge transfer kinetics, indicating reduced recombination rates and potentially

SUBMITTER: Naqvi SMKA 

PROVIDER: S-EPMC11302203 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature