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Abstract. In this study, density functional theory (DFT) calculations were employed to investigate the structural and electronic properties of mixed halide perovskites with the general formula ABX₃, where partial substitution of the A-site methylammonium (MA⁺) cation was performed using NH₄⁺, (NH₂)₂CH⁺ (formamidinium, FA⁺), and Cs⁺. The impact of these substitutions on lattice parameters, band gap energies, and ionic mobility was systematically analyzed. The results revealed that partial cation substitution introduces notable lattice distortions and modulates the band gap of the perovskite structures. A correlation was established between the ionic radius of the substituting cation and the reduction in band gap energy, with larger cations contributing to narrower band gaps. Moreover, the incorporation of rigid and dipolar cations was found to suppress ion migration, potentially enhancing the long-term stability of perovskite materials. The findings suggest that targeted cation engineering in halide perovskites can serve as an effective strategy for optimizing both electronic properties and operational durability, opening pathways for the design of high-performance, stable perovskite solar cells.
Key words. halide perovskites, DFT calculations, cation substitution, band gap modulation, ionic mobility, structural stability.
DOI: http://uzpolymerjournal.com/articles/article.php?id=250201
Citation: Khamzaev A., Marasulov M.B., Nurgaliev I.N., DFT INVESTIGATION OF BAND GAP MODULATION BY SUBSTITUTIONAL IMPURITY DEFECTS IN ABX₃ PEROVSKITES. Uzbekistan Journal of Polymers, Vol. 4(2) 2025: pp.5-14. DOI: http://uzpolymerjournal.com/articles/article.php?id=250201
