Computational analysis of mixed cation mixed halide-based perovskite solar cell using SCAPS-1D software

Abstract

Standard MAPbI₃ (MAPI) perovskite suffers from stability and toxicity problems. In this numerical simulation study using SCAPS-1D software, we propose a hybrid perovskite (MA_1-<i>x</i> FA _<i>x</i> Pb_1-<i>y</i> Sr _<i>y</i> I₃) to reduce these effects; thus, the influence of the mixture of formamidinium (NH₂CHNH <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msubsup><mml:mrow></mml:mrow> <mml:mrow><mml:mn>2</mml:mn></mml:mrow> <mml:mrow><mml:mo>+</mml:mo></mml:mrow> </mml:msubsup> </mml:math> (FA⁺)), strontium (Sr), methylammonium (CH₃NH <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msubsup><mml:mrow></mml:mrow> <mml:mrow><mml:mn>2</mml:mn></mml:mrow> <mml:mrow><mml:mo>+</mml:mo></mml:mrow> </mml:msubsup> </mml:math> (MA⁺)) and lead (Pb) on the electrical parameters of a hybrid perovskite-based solar cell is studied. This simulation was performed through modeling the perovskite absorber band gap depending on <i>x</i> and <i>y</i> proportions. This mixture leads to increase the crystallinity or stability by decreasing MA⁺ proportion by FA⁺, while the toxicity is reduced by decreasing Pb²⁺ proportion by Sr²⁺. We show that the substitution of 90% MA and 15% Pb (MA_0.1FA_0.9Pb_0.85Sr_0.15I₃) to the standard MAPI radically changes the electrical parameters of the material and the performance of the solar cell. A maximum efficiency of 29% ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>J</mml:mi></mml:mrow> <mml:mrow><mml:mi>s</mml:mi> <mml:mi>c</mml:mi></mml:mrow> </mml:msub> <mml:mo>=</mml:mo> <mml:mn>24.2</mml:mn></mml:math> mA/cm², <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>V</mml:mi></mml:mrow> <mml:mrow><mml:mi>o</mml:mi> <mml:mi>c</mml:mi></mml:mrow> </mml:msub> <mml:mo>=</mml:mo> <mml:mn>1.37</mml:mn></mml:math> V, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>F</mml:mi> <mml:mi>F</mml:mi> <mml:mo>=</mml:mo> <mml:mn>87.49</mml:mn></mml:math> %) is obtained in this simulation of the hybrid perovskite-based solar cell. These results are obtained after optimizing the hybrid perovskite band gap (Eg = 1.60 eV), layer thicknesses (0.400 μm for hybrid perovskite, 0.250 μm for TiO₂ ETL, and 0.150 μm for Cu₂O HTL), absorber bulk defect density (10¹³ cm^-3), and perovskite/TiO₂ interface defects density (10¹² cm^-2). Our results show that the composition of MA, FA, Pb, and Sr in the MA_1-<i>x</i> FA _<i>x</i> Pb_1-<i>y</i> Sr_yI₃ hybrid perovskite may be a way to obtain new perovskites with interesting physical properties for application in solar cells.