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Updated: Jul 9, 2025

Monovalent Cation Doping of CH3NH3PbI3 for Efficient Perovskite Solar Cells
Published on: March 19, 2017
A-Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation
Mohammad Tanvir Ahmed1, Shariful Islam2, Farid Ahmed2
1Department of Physics, Jashore University of Science and Technology, Jashsore, Bangladesh.
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 cm-1 in the low wavelength region and an increase in refractive index from 2.5 to 2.75 due to ion replacement. All the structures showed high optical conductivity of 1015 s-1 order in the blue wavelength region. These new perovskite structures hold the potential to provide a revolution in optoelectronic research.
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