Strong optical absorption in cubic RaMS 3 chalcogenide perovskites for optoelectronic applications: a first-principles DFT study
Abstract
exhibits imaginary phonon modes within the harmonic approximation, indicating the instability of the ideal cubic phase at zero temperature. Finite-temperature anharmonic phonon calculations based on the self-consistent phonon method demonstrate that these soft modes are renormalized and the cubic phase becomes dynamically stable at 300 K. Overall, these results provide insight into the electronic and optical behavior of cubic chalcogenide perovskites containing large A-site cations and offer guidance for the design of related materials with potential relevance for optoelectronic studies.
Fields of Study & Subjects
Perovskite Materials and Applications
Heusler alloys: electronic and magnetic properties
Chemical and Physical Properties of Materials
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 23
- Pages
- 14217–14232
- Publication date
- 1 January 2026
- Language
- EN