Exchange-correlation functional's impact on structural, electronic, and optical properties of (N2H5)PbI3 perovskite

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

“…In contrast, the band gap shifted to G k-point for HBPI75 and HBPI100 perovskites. The HBPI0 has a band gap of 1.64 eV, which matches with the previous study and is close to the band gap of MAPI perovskites, [14] making HBPI0 a potential alternative OE material for MAPbI 3 perovskites in various applications like solar cells, LASER, LED, etc. The orthorhombic HBPI0 has a significantly less band gap than the hexagonal HBPI0.…”

“…According to the study, the HBPI0 possessed an orthorhombic phase which satisfies the previous report. [14] The lattice parameters of HBPI0 are quite analogous to the ones of MAPI perovskite. [18,19] It appears that by replacing HA + ion with BA + ion, the structure tends to deform towards the triclinic phase.…”

“…Both Mulliken and Hirshfield's charges of HBPI0 are analogous to previous research on orthorhombic HAPI. [14] Table 2 and Table 3 show the Mulliken and Hirshfield charge distribution among the perovskite crystal elements. N and I atoms show a partial negative charge in every structure due to their high electronegativity.…”

“…Both Mulliken and Hirshfield's charges of HBPI0 are analogous to previous research on orthorhombic HAPI. [14] Figure 2 shows the electrostatic potential map of the perovskite structures. The red region represents a high electron-dense region, whereas the blue color represents the electron deficit region.…”

“…[13] The orthorhombic phase of HAPI was studied theoretically, which showed a band gap of 1.6 eV and a high absorption coefficient over 10 4 cm À 1 , suitable for the solar cell's active layer. [14] Although various studies on HAPI have been reported over the last few years, the effect of ion replacement can be a new pathway for modifying various properties, which requires further studies. Enhancement of optical absorption and tuning of band gap can be obtained through ion replacement which may reveal potential materials for OE research.…”