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• DFT-driven insights into X2MgGeY6 (X = Na, K; Y = Cl, I) perovskites for photovoltaic and optoelectronic applications

  T. Usman

  021602 1–11

  2026-03-09

  Abstract:

  We presents in this study a comprehensive analysis of the structural, mechanical, electronic, and optical properties of X₂MgGeY₆ (X = Na, K; Y = Cl, I) perovskite compounds via density functional theory (DFT). The analyzed structural parameters are in close agreement with the available data of the computed structures. The tolerance factor and the positive phonon frequencies in the band structures, authenticate the structural and dynamic stabilities. Analysis of electronic spectra shows that all examined compounds exhibit semiconducting characteristics, with indirect bandgap of 3.13, 1.70, 3.16 and 1.72 eV, respectively. Mechanical analysis confirmed the ionic bonding nature of these materials, as evidenced by positive Cauchy pressure values. As well, the mechanical stability criteria and elastic constants further validate their stability, anisotropy, and ductile behavior. Multiple optical parameters are analyzed including dielectric functions, absorption coefficients, optical conductivity, refractive index and related features with the findings suggest the outstanding optoelectronic performance for photodetectors and LEDs, while iodine-based compounds demonstrate superior potential for solar cell applications. Furthermore, all materials exhibited elastic, thermodynamic, and dynamical stability, confirming their feasibility for practical applications.

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  DOI: https://doi.org/10.31349/RevMexFis.72.021602