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Abstract
Abstract. Introduction. This paper presents an analysis of recent studies on the electronic and optical properties of lead-free halide perovskites CsMnCl₃ and CsBX₃ (B = Sn, Ge, Mg; X = Cl, Br). The results obtained by Density Functional Theory (DFT), including the electronic band structure, band gap, density of states, and optical parameters, are summarized, and the potential applications of these materials in optoelectronic and photovoltaic devices are discussed.
Materials and Methods. Scientific publications on lead-free CsMnCl₃ and CsBX₃ (B = Sn, Ge, Mg; X = Cl, Br) perovskites published between 2020 and 2026 were systematically analyzed. The electronic and optical properties reported in the literature were comparatively evaluated based on Density Functional Theory (DFT) calculations using the GGA, GGA+U, mBJ, and FP-LAPW approaches.
Results. The analysis revealed that the electronic and optical properties of CsMnCl₃ and CsBX₃ perovskites strongly depend on their crystal structure, the choice of exchange-correlation functional, and the nature of the B-site cation. Variations in the band gap and electronic band structure provide valuable insights into the suitability of these materials for optoelectronic and photovoltaic applications.
Conclusion. The obtained results demonstrate that Density Functional Theory is an effective theoretical tool for investigating and optimizing lead-free perovskite materials. The findings provide a scientific basis for the development of environmentally friendly, stable, and high-performance photoactive materials for next-generation optoelectronic and photovoltaic technologies.
References
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Copyright (c) 2026 Nazarova, N.M., Yakubov, K. R., Kurbanov, D. S., Aminov, D.R. (Muallif)