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Calculation of electronic and optical properties of methylammonium lead iodide perovskite for application in solar cell

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Abstract

Organic-inorganic metal halide perovskite materials, i.e., ABX3 (A = methylammonium, B = Pb, X = Cl, Br, I) have been proved to be outstanding for solar energy conversion. They provide a solution to renewable energy problems with good efficiency and cost-effective technology. Here, we report the initial calculations done by solving Kohn-Sham equations by the use of density function theory. The electronic structural and band gap of CH3NH3PbI3 material are obtained by using different exchange-correlation potential (PBE, PBE-sol, GGA). Further, solar cell devices with CH3NH3PbI3 as absorption layer and CdS/TiO2/ZnTe as buffer layer have been modeled; device physics is discussed and performance of solar cell structure is analyzed in terms of short circuit current density, open circuit voltage, efficiency, fill factor, and quantum efficiency. The maximum efficiency of CH3NH3PbI3 solar cell is found to be 19.6% with TiO2 buffer layer, whereas efficiency with ZnTe buffer layer is also comparable which is 19.5%. Further the effect of layer thickness and temperature are analyzed for maximum efficiency.

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Authors and Affiliations

  1. Department of Physics, University of Rajasthan, Jaipur, 302004, India

    Sarita Kumari, Arti Meena & Amanpal Singh

  2. Department of Natural and Applied Sciences, Glocal University, Saharanpur, 247232, India

    Ajay Singh Verma

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  1. Sarita Kumari
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  2. Arti Meena
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  3. Amanpal Singh
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  4. Ajay Singh Verma
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Contributions

Sarita Kumari calculated solar cell performance parameters with different buffer layers. Arti Meena calculated structural and electronic properties of pervoskite material. Amanpal Sing analyzed the results of solar cell performance and provided insight for the explanation of performance of solar cell with different buffer layers. Ajay Singh Verma calculated optical properties of pervoskite material and analyzed the results obtained through WIEN2k code.

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Correspondence to Sarita Kumari.

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Kumari, S., Meena, A., Singh, A. et al. Calculation of electronic and optical properties of methylammonium lead iodide perovskite for application in solar cell. Environ Sci Pollut Res 28, 25382–25389 (2021). https://doi.org/10.1007/s11356-020-12087-y

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