Organic and inorganic perovskite solar cells: Design, fabrication and performance analysis

Abstract

This project investigated organic and inorganic perovskite solar cells in terms of their design, fabrication, and photovoltaic performance using computational and experimental methods. Bismuth-based perovskites were theoretically explored by employing density functional theory through the Cambridge Serial Total Energy Package software. Perdew-Burke-Ernzerhof exchange-correlation functional for solids was employed to examine structural, electronic, and optical properties of Bi-based perovskites. The crystal structure of Bi-based perovskites was simulated using Jmol and VESTA. Electronic density of states, joint density of states and absorption coefficients were performed using OptaDOS. Additionally, Bi-based perovskite solar cells were fabricated to analyse their photovoltaic performance. The precursor materials were produced using the wet-chemical synthesis method. Diffuse reflectance and transmittance spectroscopy were used to obtain spectral properties of Bi-based perovskites. The energy band gaps of the perovskites were estimated using Tauc plots with the Kubelka-Munk function. The layers of Bi-based perovskite solar cells were structured using spin-coating and sputter-coating methods. Furthermore, degradation and recovery investigations were conducted using lead-based perovskites with titanate nanotubes. The ion-exchange method was utilised for producing lead titanate nanotubes. Pb-based perovskite solar cells with titanate nanotubes were fabricated using the doctor-blading method. Diffuse reflectance and Fourier-transform infrared spectroscopy were used to show the influence of methanamine hydroiodide treatment on degraded perovskites. First principles density functional theory calculations showed that the crystal structure of Bi-based perovskites, which were Cs₃Bi₂I₉, Cs₃Bi₂Br₉ and Cs₃Bi₂Br₃I₆, crystallised in the hexagonal space group. The electronic band structure of Cs₃Bi₂I₉ estimated 1.99 eV of Cs₃Bi₂I₉ band gap energy, which was compatible with 2.00 eV band gap energy from Tauc plots. The energy band gap of Cs₃Bi₂I₉ was determined as 2.42 eV and 2.68 eV from the computational and experimental studies, respectively. The current density-voltage characteristics of the Cs₃Bi₂Br_x I_9−x solar cells demonstrated that the perovskite solar cell with Cs₃Bi₂Br₃I₆ achieved the highest PCE of 0.067% compared to the other Bi-based cells. The degradation and recovery study revealed that methanamine hydroiodide treatment significantly restored the diffuse absorbance response of MAPbI₃/Tint and the current density-voltage characteristics of the MAPbI₃/Tint solar cells.

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ORCID for Selma Durak: orcid.org/0000-0002-1010-7747

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