First-Principles Study of the Structural, Electronic, and Optical Properties of BaSrTiO for Semiconductor and Optoelectronic Applications
TECHNICAL PHYSICS LETTERS, cilt.52, sa.5, ss.214-220, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 52 Sayı: 5
- Basım Tarihi: 2026
- Doi Numarası: 10.1134/s1063785026600237
- Dergi Adı: TECHNICAL PHYSICS LETTERS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Chemical Abstracts Core, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO), Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest)
- Sayfa Sayıları: ss.214-220
- Recep Tayyip Erdoğan Üniversitesi Adresli: Evet
Özet
First-principles calculations based on density functional theory (DFT) were performed to investigate the structural, electronic, and optical properties of Sr-substituted BaTiO3 (Ba1-xSrxTiO3) with emphasis on its semiconductor behavior and potential for optoelectronic applications. The calculations were carried out using the plane-wave pseudopotential method within the generalized gradient approximation as implemented in the CASTEP code. The results reveal a systematic lattice contraction with increasing Sr concentration, consistent with Vegard's law, while preserving the tetragonal structural distortion. Electronic structure analysis shows that Ba1-xSrxTiO3 exhibits an indirect band gap character, with the band gap gradually increasing as a function of Sr content. This band gap modulation highlights the tunability of the material's semiconductor properties through compositional engineering. Furthermore, the density of states indicates strong hybridization between Ti-3d and O-2p orbitals, confirming the covalent nature of bonding and its influence on the electronic behavior. Optical properties, including absorption coefficient, reflectivity, and refractive index, demonstrate enhanced optical response in the visible and ultraviolet regions with increasing Sr incorporation. These findings establish Ba1-xSrxTiO3 as a tunable semiconductor material with promising performance for optoelectronic applications, such as photovoltaic devices, sensors, and optical components.