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

Kumārī, Saritā; Meena, Arti; Singh, Amanpal; Verma, Ajay Singh

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

2021

Kumārī, Saritā | Meena, Arti | Singh, Amanpal | Verma, Ajay Singh

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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