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

2024; Elsevier BV; Volume: 682; Linguagem: Inglês

10.1016/j.physb.2024.415793

1873-2135

Tarun Kumar Joshi, Giriraj Sharma, Yogita R. Sharma, Ajay Singh Verma,

Solid-state spectroscopy and crystallography

Herein, we propose that the commonly used methylammonium cation (CH3NH3+) in CH3NH3PbI3 (MAPbI3) be replaced with ethyl-phosphonium cation CH3CH2PH3+ (EP+), allowing stronger electronic coupling between the PbI6 octahedra and the organic cation and thereby increasing its stability. This paper will examine EP + based hybrid perovskite (CH3CH2PH3PbI3 or EPPbI3) 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 EPPbI3 as PVA material using SCAPS-1D. The findings of the current study viz. an absorption coefficient surpassing 104 cm−1, a direct forbidden energy gap of 1.388 eV and simulated PCE of 31.8%, is enough to support applicability EPPbI3 perovskite as a PVA material.