Multifunctional Properties of Lead-Free Vacancy-Ordered CsSnI Double Perovskite for Energy Conversion Applications
JOURNAL OF ELECTRONIC MATERIALS, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Basım Tarihi: 2026
- Doi Numarası: 10.1007/s11664-026-13112-5
- Dergi Adı: JOURNAL OF ELECTRONIC MATERIALS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Applied Science & Technology Source, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Engineering Source (EBSCO), Materials Science & Engineering Collection (ProQuest), Pharma Collection (ProQuest), Technology Collection (ProQuest)
- Recep Tayyip Erdoğan Üniversitesi Adresli: Evet
Özet
Lead-free inorganic halide perovskites have attracted increasing interest as functional materials for sustainable energy conversion owing to their tunable electronic structures, environmental compatibility, and promising optoelectronic response. In this work, the structural, mechanical, electronic, optical, and thermoelectric properties of vacancy-ordered double perovskite Cs2SnI6 were investigated using first-principles density functional theory calculations. Structural optimization confirms that Cs2SnI6 crystallizes in a stable cubic phase with Fm-3m symmetry and an equilibrium lattice constant of 11.64 & Aring;. The calculated elastic constants satisfy the Born mechanical stability criteria, while phonon dispersion results indicate dynamical stability. Electronic structure calculations performed using the modified Becke-Johnson potential reveal a direct bandgap of 1.35 eV at the Gamma-point, indicating suitability for visible-light optoelectronic applications. Optical calculations show strong absorption in the visible region, with a maximum absorption coefficient of 1.5 & times; 105 cm-1, together with a static dielectric constant of 5.8 and a refractive index of 2.41. Thermoelectric analysis indicates favorable p-type transport behavior, with a Seebeck coefficient of 212 mu V K-1 at 300 K and an enhanced power factor of 2.8 & times; 10-3 W m-1 K-2 at 600 K. These results suggest that Cs2SnI6 is a promising lead-free functional energy material for photovoltaic and thermoelectric energy-conversion applications.