Spectroscopic screening and performance parameters of hybrid perovskite (CH3CH2PH3PbI3) using WIEN2k and SCAPS-1d.

Herein, we propose that the commonly used methylammonium cation (CH 3 NH 3 +) in CH 3 NH 3 PbI 3 (MAPbI 3) be replaced with ethyl-phosphonium cation CH 3 CH 2 PH 3 + (EP+), allowing stronger electronic coupling between the PbI 6 octahedra and the organic cation and thereby increasing its stability. This paper will examine EP + based hybrid perovskite (CH 3 CH 2 PH 3 PbI 3 or EPPbI 3) as an alternative absorber material for photovoltaic cells of high efficiency and that too at affordable processing costs. By using FP-LAPW + lo methodology as used in density functional theory (DFT), we have examined physical features such as the bandgap energy, distribution of valence electron density, DOS, and optical and thermodynamical coefficients. We also simulated the performance of solar cells by employing EPPbI 3 as PVA material using SCAPS-1D. The findings of the current study viz. an absorption coefficient surpassing 10 4 cm−1, a direct forbidden energy gap of 1.388 eV and simulated PCE of 31.8%, is enough to support applicability EPPbI 3 perovskite as a PVA material. [ABSTRACT FROM AUTHOR]