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<p>Owing to their flexible structure, double perovskites have been widely investigated for optoelectronic applications. In this paper, we explored double perovskites Ca<sub>2</sub>TiXO<sub>6</sub> (X = Ge, Sn) for photovoltaic applications using the FP-LAPW method within the WIEN2k code. We first relaxed the given structures and then optimized them using the GGA-PBE potential. For more accurate electronic properties, we employed the TB-mBJ approximation. Analysis of the band structures revealed the semiconducting nature of the Ca<sub>2</sub>TiXO<sub>6</sub> (X = Ge, Sn) double perovskites, with band gaps of 2.37 eV and 2.17 eV, respectively. We confirmed the structural, thermodynamic, and thermal stability of these compounds, indicating their suitability for practical applications. An elastic study using the IRelast package established that the examined compounds exhibit anisotropy, brittleness, and mechanical stability. Our computed absorption coefficients and absorption efficiencies (%) validated that both compounds are optically active within the visible spectrum, demonstrating their potential to harvest solar energy.</p> Graphical Abstract <p></p>

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Lead-free, stable, and effective double Ca2TiXO6 (X=Ge, Sn) perovskites for photovoltaic application

  • 期刊论文

  • 发表日期：

    2025年6月13日

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  • Asif Nawaz Khan,
  • Naimat Ullah Khan,
  • Arshad Khan,
  • Roshan Ali,
  • Mohammed M. Fadhali

摘要

Owing to their flexible structure, double perovskites have been widely investigated for optoelectronic applications. In this paper, we explored double perovskites Ca2TiXO6 (X = Ge, Sn) for photovoltaic applications using the FP-LAPW method within the WIEN2k code. We first relaxed the given structures and then optimized them using the GGA-PBE potential. For more accurate electronic properties, we employed the TB-mBJ approximation. Analysis of the band structures revealed the semiconducting nature of the Ca2TiXO6 (X = Ge, Sn) double perovskites, with band gaps of 2.37 eV and 2.17 eV, respectively. We confirmed the structural, thermodynamic, and thermal stability of these compounds, indicating their suitability for practical applications. An elastic study using the IRelast package established that the examined compounds exhibit anisotropy, brittleness, and mechanical stability. Our computed absorption coefficients and absorption efficiencies (%) validated that both compounds are optically active within the visible spectrum, demonstrating their potential to harvest solar energy.

Graphical Abstract