Elucidating Black α-CsPbI₃ Perovskite Stabilization via PPD Bication-Conjugated Molecule Surface Passivation: Ab Initio Simulations.

ABSTRACT: The cubic α-CsPbI₃ phase stands out as one of the most promising perovskite compounds for solar cell applications due to its suitable electronic band gap of 1.7 eV. However, it exhibits structural instability under operational conditions, often transforming into the hexagonal non-perovskite δ-CsPbI₃ phase, which is unsuitable for solar cell applications because of the large band gap (e.g., ∼2.9 eV). Thus, there is growing interest in identifying possible mechanisms for increasing the stability of the cubic α-CsPbI₃ phase. Here, we report a theoretical investigation, based on density functional theory calculations, of the surface passivation of the α-, γ-, and δ-CsPbI₃(100) surfaces using the C₆H₄(NH₃)₂

SUBMITTER: Gonzalez JE 

PROVIDER: S-EPMC11299153 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature