biostudies-literatureGonzalez JEConselho Nacional de Desenvolvimento Cient?fico e Tecnol?gicoAg?ncia Nacional do Petr?leo, G?s Natural e Biocombust?veisShellFunda??o de Amparo ? Pesquisa do Estado de S?o Paulo39251-39265https://www.ebi.ac.uk/biostudies/studies/S-EPMC11299153biostudies-literatureUnknown16(30)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 ACS applied materials & interfacesElucidating Black α-CsPbI₃ Perovskite Stabilization via PPD Bication-Conjugated Molecule Surface Passivation: Ab Initio Simulations.PMC112991532017/11631-2314169/2023-72018/21401-7Lima MPDanelon JGDa Silva JLFGonzalez JEfalseElucidating Black α-CsPbI₃ Perovskite Stabilization via PPD Bication-Conjugated Molecule Surface Passivation: Ab Initio Simulations.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 2024-01-01T00:00:00Z2024 Jul2025-04-05T15:02:22.338Z2025-02-19T04:40:37.998ZS-EPMC112991533902119710.1021/acsami.4c05092