Scholarlink

<p>This investigation primarily highlights the intriguing aspects of the photoelectric conversion capability of inverse perovskite oxides using density functional theory (DFT). The structural aspects of inverse perovskites (IPs) X<sub>3</sub>AuO (X = Li, Na, K) have been analyzed, and the cubic structure and space group of Pm-3&#xa0;m (#221) have been validated. The formation energy has validated the experimental formulation and thermal stability of IPs. The dynamic stability evaluation was conducted using phonon dispersion curves. The absence of negative frequencies confirms the bonding strength against cubic structure distortion and the dynamic stability of analyzed IPs. The electronic features have predicted the energy gap (E<sub>g</sub>) or the nature of semiconducting behaviour. Li<sub>3</sub>AuO has revealed an indirect E<sub>g</sub> of 1.50&#xa0;eV (R-X), whereas Na<sub>3</sub>AuO and K<sub>3</sub>AuO have demonstrated direct E<sub>g</sub> (X-X) of 2.18&#xa0;eV and 1.84&#xa0;eV. Furthermore, the light-dependent characteristics have been determined upon interaction with IPs to verify the feasibility of solar cells. Additionally, the mechanical stability is confirmed by Born stability criteria, and other elastic parameters are also determined to predict the ductility, strength, hardness, and anisotropy. Overall, X<sub>3</sub>AuO has significantly low reflectivity and scattering losses and substantial absorption in the visible region. According to these analyzed findings, these anti-perovskites with intriguing features are potentially effective materials for photovoltaic applications.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

First-Principles Calculations to Investigate Structural, Mechanical, Electronic, and Optical Properties of Inverse Perovskite Oxides X3AuO (Li, Na, K): Stable and Sustainable Materials for Photovoltaic Applications

  • 期刊论文

  • 发表日期：

    2025年6月2日

查看全文
  • Ahmad Ayyaz,
  • M. Zaman,
  • Imed Boukhris,
  • Omar Zayed,
  • Tariq M. Al-Daraghmeh,
  • S. Bouzgarrou,
  • Mohd Taukeer Khan,
  • Murefah mana Al-Anazy,
  • Q. Mahmood

摘要

This investigation primarily highlights the intriguing aspects of the photoelectric conversion capability of inverse perovskite oxides using density functional theory (DFT). The structural aspects of inverse perovskites (IPs) X3AuO (X = Li, Na, K) have been analyzed, and the cubic structure and space group of Pm-3 m (#221) have been validated. The formation energy has validated the experimental formulation and thermal stability of IPs. The dynamic stability evaluation was conducted using phonon dispersion curves. The absence of negative frequencies confirms the bonding strength against cubic structure distortion and the dynamic stability of analyzed IPs. The electronic features have predicted the energy gap (Eg) or the nature of semiconducting behaviour. Li3AuO has revealed an indirect Eg of 1.50 eV (R-X), whereas Na3AuO and K3AuO have demonstrated direct Eg (X-X) of 2.18 eV and 1.84 eV. Furthermore, the light-dependent characteristics have been determined upon interaction with IPs to verify the feasibility of solar cells. Additionally, the mechanical stability is confirmed by Born stability criteria, and other elastic parameters are also determined to predict the ductility, strength, hardness, and anisotropy. Overall, X3AuO has significantly low reflectivity and scattering losses and substantial absorption in the visible region. According to these analyzed findings, these anti-perovskites with intriguing features are potentially effective materials for photovoltaic applications.