Beschreibung:
<jats:title>Abstract</jats:title><jats:p>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 (N<jats:sub>2</jats:sub>H<jats:sub>5</jats:sub>PbI<jats:sub>3</jats:sub>) perovskite by replacing A‐site cation with a borane ammonium (BH<jats:sub>2</jats:sub>NH<jats:sub>3</jats:sub><jats:sup>+</jats:sup>) ion. The perovskite showed a significant structural deformation and an orthorhombic to triclinic phase transition due to A‐site ion replacement. The N<jats:sub>2</jats:sub>H<jats:sub>5</jats:sub>PbI<jats:sub>3</jats:sub> 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 10<jats:sup>4</jats:sup> cm<jats:sup>−1</jats:sup> 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 10<jats:sup>15</jats:sup> s<jats:sup>−1</jats:sup> order in the blue wavelength region. These new perovskite structures hold the potential to provide a revolution in optoelectronic research.</jats:p>