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

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 increased efficiency in optoelectronic devices. These results not only underscore the importance of molecular orientation in perovskite devices but also open new avenues for developing more stable and efficient hybrid materials in optoelectronic applications.