A-Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation.

ABSTRACT: Organometallic perovskites have become one of the most common multifunctional materials in optoelectronic research fields. This research studies density functional theory calculation on orthorhombic hydrazinium lead iodide (N₂ H₅ PbI₃ ) perovskite by replacing A-site cation with a borane ammonium (BH₂ NH₃ ⁺ ) ion. The perovskite showed a significant structural deformation and an orthorhombic to triclinic phase transition due to A-site ion replacement. The N₂ H₅ PbI₃ perovskite has a band gap of 1.64 eV, suitable for the solar cell absorber layer. The band gap has increased to 2.12 eV after complete A-site ion replacement. All structures showed a high absorption coefficient over 10⁴

SUBMITTER: Ahmed MT 

PROVIDER: S-EPMC10784623 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature