The Role of Li <sub>3</sub> AgO Antiperovskites in Solar Energy Solutions
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.
Authors
- Pooja Rana
- Shyam L. Gupta (ORCID: https://orcid.org/0000-0003-0472-3436)
- Diwaker (ORCID: https://orcid.org/0000-0002-4155-7417)
- Vipan Kumar
- Ashwani Kumar
- Sumit Kumar
Institutions
- Sri Sai University (IN)
- Harish-Chandra Research Institute (IN)
- Chaudhary Sarwan Kumar Himachal Pradesh Krishi Vishvavidyalaya (IN)
- Government College of Science (PK)
Publication Details
- Journal
- ACS Applied Engineering Materials
- Published
- 2026-06-28
- DOI
- https://doi.org/10.1021/acsaenm.6c00512
- Primary Topic
- Thermal Expansion and Ionic Conductivity
- Type
- article
- Field-Weighted Citation Impact
- 0.00