DFT analysis and FDTD simulation of CH3NH3PbI3-xClx mixed halide perovskite solar cells: role of halide mixing and light trapping technique

TL;DR

This study combines DFT and FDTD simulations to analyze how halide mixing and light trapping techniques enhance optical absorption and current density in CH3NH3PbI3-xClx perovskite solar cells.

Contribution

It provides a detailed analysis of the effects of chlorine doping and light trapping on the optical and electronic properties of perovskite solar cells, which was not comprehensively studied before.

Findings

Increasing chlorine increases bandgap energy.

Light trapping with SiO2 boosts absorption by 83.13%.

Chlorine doping decreases lattice constants and refractive index.

Abstract

Since perovskite solar cells have attracted a lot of attentions over the past years, the enhancement of their optical absorption and current density are among the basic coming challenges. For this reason, first, we have studied structural and optical properties of organic-inorganic hybrid halide perovskite CH3NH3PbI3 and the compounds doped by chlorine halogen CH3NH3PbI3-xClx in the cubic phase by using density functional theory (DFT). Then, we investigate the light absorption efficiency and optical current density of the single-junction perovskite solar cell CH3NH3PbI3-xClx for the values (x=0,1,2,3) by utilizing optical constants (n,k) resulted from these calculations. The results suggest that increasing the amount of chlorine in the CH3NH3PbI3-xClx compound leads an increase in bandgap energy, as well as a decrease in lattice constants and optical properties like refractive index and extinction coefficient of the structure. Also, the results obtained by simulation express that by taking advantage of light trapping techniques of SiO2, a remarkable increase of light absorption will be achieved to the magnitude of 83.13%, which is noticeable.