Organic cation rotation in HC(NH2)2PbI3 perovskite solar cells: DFT & DOE approach

•The electronic and optical properties of FAPbI3 perovskite as a function of FA organic molecule is studied.•Solar cell outputs such as Voc, Jsc, FF, and PCE are simulated by SCAPS-1D computational software.•The mutual interaction of effective parameters of FAPbI3 solar cell are shown and each one i...

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Bibliographic Details
Published in:Solar energy 2021-05, Vol.220, p.70-79
Main Authors: Farshad Akhtarianfar, Seyed, Shojaei, Saeid, Khameneh Asl, Shahin
Format: Article
Language:English
Subjects:
Absorption spectra
Cations
Density functional theory
Density of states
Design of experiments
DFT
DOE
Electron density
Energy conversion efficiency
FAPbI3
Hybrid organic–inorganic perovskites
Iodides
Mathematical analysis
Optical properties
Optoelectronics
Perovskites
Photovoltaic cells
Photovoltaics
Rotation
Solar cell
Solar cells
Solar energy
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Summary:•The electronic and optical properties of FAPbI3 perovskite as a function of FA organic molecule is studied.•Solar cell outputs such as Voc, Jsc, FF, and PCE are simulated by SCAPS-1D computational software.•The mutual interaction of effective parameters of FAPbI3 solar cell are shown and each one is fully optimized based on DOE methodology. In the past few years, hybrid organic–inorganic perovskites have become one of the most interesting and efficient materials for photovoltaics and optoelectronics applications. Here, we report the key role of organic cation rotation in the formamidinium lead iodide HC(NH2)2PbI3 perovskites (FAPbI3) in different rotational modes and angles. Using density functional theory (DFT) calculations, we show the significant effect of rotation on overall electronic and optical properties of FAPbI3 such as band structure, DOS, PDOS, electron density, and optical absorption spectra. Moreover, design of experiment (DOE) methodology was applied to generate a program to simultaneously optimize five distinct factors of solar cell with minimum number of calculations and high accuracy. This approach yields a detailed and remarkable insight from the interactions of mutual effective factors and how they affect the final Voc, Jsc, FF, and PCE% of the FAPbI3 solar cell. Solar cells based on this architecture exhibit power-conversion efficiency more than 20% when measured under the illumination of AM1.5G, which makes it some of the high-performing perovskite-based solar cells.
ISSN:0038-092X
1471-1257
DOI:10.1016/j.solener.2021.03.027