Optoelectronic investigation and simulation study of zinc and cobalt doped lead halide perovskite nanocrystals

• A facile approach is achieved based on the ball milling route for less toxic and high-quality perovskite. • The utilization of a solid-state grinding technique is regarded as promising green chemical strategy for producing perovskite materials. • Simulation based on n-i-p configuration (TiO 2 /CH 3 NH 3 Pb 1-x Y x I 3 /SpiroMeOTAD/Au) are considered. • This study achieved a new understanding of minimizing the defect density of the PSC layers. • These results provide insights into high efficiency, low cost, and low toxicity. Lead halide perovskite materials have received considerable awareness related to their high efficiency in photovoltaics, but lead has a deleterious environmental impact, calling for its replacement. In this work, an innovative facile approach based on the ball milling method was utilized to fabricate less toxic and high-quality CH 3 NH 3 Pb 1-x Y x I 3 (where Y = Zn or Co, x = 0 and 0.1) powders by incorporating different types of metal salts, including Zn 2+ and Co 2+ ions. The resulting nanocrystals are investigated and characterized by XRD, FTIR, Raman spectroscopy, FESEM, and TEM instrumentations. The bandgap energy is decreased via zinc doping, less than the pure perovskite and cobalt-based perovskite. After adding zinc and cobalt, improved morphology, crystallization, grain size, optical properties, and photoluminescence characteristics are enhanced. Meanwhile, solar cell simulation software (wxAMPS) was employed to conduct device modeling and theoretical research on the planar regular perovskite photovoltaics. The modeling and study designs of the active layer CH 3 NH 3 Pb 1-x Y x I 3 (where Y = Zn or Co, x = 0 and 0.1) were examined. The simulation study of CH 3 NH 3 Pb 0.9 Zn 0.1 I 3 and CH 3 NH 3 Pb 0.9 Zn 0.1 I 3 using (wxAMPS) was introduced for the first time in this research. CH 3 NH 3 Pb 0.9 Co 0.1 I 3 harvested a high compared to the PCE of 21.67 % compared to CH 3 NH 3 PbI 3 and CH 3 NH 3 Pb 0.9 Zn 0.1 I 3 of 21.25 % and 20.98 %, respectively. Finally, the possibility of the new perovskite semiconductors in creating novel nanostructured superior materials is highlighted by this work.