Perovskite materials due to their favorable characteristics and performance in optoelectronic applications have attracted considerable attention. The hybrid halide perovskite CH 3 NH 3 PbI 3 as a promising solar cell material displays effective properties such as high mobility, high absorption coefficient, ambipolar charge transport and other favorable optoelectronic properties. In this study, we performed calculations in the framework of density functional theory (DFT) to investigate the structural and electronic properties of the pure CH 3 NH 3 PbI 3 and the doping effect of F and Cl in CH 3 NH 3 + cation. The results reveal that F incorporation narrows the electrical band gap to 1.60 eV allowing to enhance the device efficiency and optoelectronic behavior. Leveraging this insight, the role of chlorine doping on the photovoltaic properties of this material represented in a slight augmentation in the band gap with the value of 1.78 eV and the effective mass of holes and electrons variation. By investigating the mechanisms of band gap engineering, we highlighted its important role in optimizing of perovskite based photovoltaics and optoelectronic devices to enhance the stability and improve the performance.
Azizi et al. (Sat,) studied this question.
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