First-principles study of lead-free A 3 InX 6 (A = Rb, Cs; X = Cl, Br, I) defect -perovskites: structural, electronic, optical, and mechanical properties
Abstract
-point, enabling effective band gap tunability. Electronic structure analysis reveals that the valence-band maximum is dominated by halogen p states, while the conduction band is primarily governed by In-derived states, underscoring the decisive role of anion chemistry in controlling electronic transitions. Optical calculations demonstrate enhanced dielectric response and significantly improved visible-light absorption for iodide-rich compositions, whereas chloride-based compounds retain wide band gaps and stronger structural rigidity. Mechanical and elastic analyses indicate that both cation and anion substitution modulate lattice stiffness, ductility, and hardness, with Cs- and I-based compounds exhibiting increased mechanical softness and improved machinability.
Fields of Study & Subjects
Perovskite Materials and Applications
Heusler alloys: electronic and magnetic properties
Chemical and Physical Properties of Materials
Publication details
- Journal / source
- RSC Advances
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 16
- Issue
- 24
- Pages
- 21833–21854
- Publication date
- 1 January 2026
- Language
- EN