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<p>A first principles study is used to investigate the physical features of double perovskites oxides (DPOs) X<sub>2</sub>MoSeO<sub>6</sub> (X = Na, Li) using PBEsol-GGA potential in CASTEP. Both materials are found to have stable cubic structure which is established by imaginary values of formation enthalpy (ΔH), and values in stability range of tolerance and octahedral factors. This calculated ΔH value is -6.13&#xa0;eV for Na<sub>2</sub>MoSeO<sub>6</sub> and − 6.39&#xa0;eV for Li<sub>2</sub>MoSeO<sub>6</sub>. Their mechanical stability is validated through Born stability criteria. The semiconducting nature is seen for Li<sub>2</sub>MoSeO<sub>6</sub> and Na<sub>2</sub>MoSeO<sub>6</sub> with bandgap (E<sub>g</sub>) values of 2.679&#xa0;eV and 2.821&#xa0;eV, correspondingly that make these DPOs optimal for renewable energy and photonic applications. Optical analysis reveals that both DPOs have optical absorption values of 125,571&#xa0;cm<sup>− 1</sup> at 6&#xa0;eV Li<sub>2</sub>MoSeO<sub>6</sub> for and 160,071&#xa0;cm<sup>− 1</sup> at 7.75&#xa0;eV for Na<sub>2</sub>MoSeO<sub>6</sub>. Both have reflectivity (R) below 0.3, demonstrating their strong capability to absorb light within this wavelength range. These results establish Li<sub>2</sub>MoSeO<sub>6</sub> and Na<sub>2</sub>MoSeO<sub>6</sub> efficient materials for solar cells and optoelectronic uses.</p>

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Probing the Physical Attributes of Double Perovskites X2MoSeO6 (X = Na, Li) Through Advanced Computational Methods

  • 期刊论文

  • 发表日期：

    2025年5月2日

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  • Sahar Abdalla,
  • Iftikhar Ahmed,
  • R Roopashree,
  • Yasmeen G. Abou El-Reash,
  • T. Krithiga,
  • Subhashree Ray,
  • Nasarullah,
  • Aditya Kashyap

摘要

A first principles study is used to investigate the physical features of double perovskites oxides (DPOs) X2MoSeO6 (X = Na, Li) using PBEsol-GGA potential in CASTEP. Both materials are found to have stable cubic structure which is established by imaginary values of formation enthalpy (ΔH), and values in stability range of tolerance and octahedral factors. This calculated ΔH value is -6.13 eV for Na2MoSeO6 and − 6.39 eV for Li2MoSeO6. Their mechanical stability is validated through Born stability criteria. The semiconducting nature is seen for Li2MoSeO6 and Na2MoSeO6 with bandgap (Eg) values of 2.679 eV and 2.821 eV, correspondingly that make these DPOs optimal for renewable energy and photonic applications. Optical analysis reveals that both DPOs have optical absorption values of 125,571 cm− 1 at 6 eV Li2MoSeO6 for and 160,071 cm− 1 at 7.75 eV for Na2MoSeO6. Both have reflectivity (R) below 0.3, demonstrating their strong capability to absorb light within this wavelength range. These results establish Li2MoSeO6 and Na2MoSeO6 efficient materials for solar cells and optoelectronic uses.