An integrated AIMD and DFT study of the structural, mechanical, optoelectronic, and thermodynamic performance in BaHfS3 chalcogenide perovskite
Physica B: Condensed Matter, cilt.740, ss.1-12, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 740
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.physb.2026.419132
- Dergi Adı: Physica B: Condensed Matter
- Derginin Tarandığı İndeksler: Scopus, Science Citation Index Expanded (SCI-EXPANDED), Chemical Abstracts Core, Compendex, INSPEC
- Sayfa Sayıları: ss.1-12
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Van Yüzüncü Yıl Üniversitesi Adresli: Evet
Özet
Chalcogenide perovskites have attracted significant attention for thermoelectric and optoelectronic applications due to their tunable electronic structures, chemical stability, and strong light–matter interactions. In this work, a comprehensive first-principles investigation of cubic BaHfS3 is performed using density functional theory (DFT), density functional perturbation theory (DFPT), Boltzmann transport theory (BTT), and ab initio molecular dynamics (AIMD). The optimized structure stabilizes in the Pm− 3m phase, with a tolerance factor of 0.93 and a negative formation energy (Ef), indicating thermodynamic stability. Electronic calculations reveal an indirect band gap of 0.7 eV, dominated by S-2p states in the valence band and Hf-4d states in the conduction band. Optical analysis shows strong absorption in the visible and ultraviolet regions, along with a high static dielectric constant, supporting its suitability for optoelectronic applications. Thermoelectric results indicate a positive Seebeck coefficient, temperature-enhanced electrical conductivity, and intrinsic p-type behaviours. AIMD simulations further confirm the thermal and dynamical stability of the material, highlighting BaHfS3 as a promising candidate for advanced optoelectronic and thermoelectric applications.