First-principles analysis of Li3AgO's properties reveals its potential for solar cell use, suggesting a sustainable energy solution.
A thorough first-principles and device-performance analysis of alkali-metal-based antiperovskites Li 3 AgO for cutting-edge optoelectronic and photovoltaic applications is presented in this work. We examined different properties of Li 3 AgO antiperovskites such as structural, electronic, optical, mechanical, phonon, and thermodynamic properties using density functional theory (DFT) with the GGA-PBE functional. Li 3 AgO shows a direct band gap and significant optical absorption in the visible and ultraviolet spectrum. Its dynamic and elastic stability is confirmed by phonon and mechanical analysis. The tunability and performance potential of Li 3 AgO for solar cell applications is analyzed using SCAPS-1D. The results show that Li 3 AgO antiperovskites are promising lead-free absorber materials for sustainable and high-performing solar energy technologies.
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Kumar et al. (2026) studied this question.
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