Variation of Thermoelectric Properties in BaZr1-xTixS3 within the Maximally Localized Wannier Function Framework
Year: 2026
Type: article
Abstract: Transition-metal chalcogenide perovskites (TMCPs) are an emerging class of materials with the potential to replace conventional lead-based semiconductors in photovoltaic applications. Among this family, BaZrS3 stands out due to its favourable optoelectronic properties, along with promising thermoelectric performance. In this work, we investigate the impact of substitutional alloying on the thermoelectric properties of BaZrS3 by partially replacing the transition-metal element Zr with the isovalent element Ti in two different proportions, forming BaZr1-xTixS3 with x = 0.25 and 0.50. The resulting variations in the electronic structure are examined using density functional theory (DFT). The DFT results reveal a systematic reduction in the band gap of pristine BaZrS3 from 0.99 eV to 0.51 eV as the Ti substitution level increases to x = 0.50. Furthermore, the electronic and thermoelectric transport properties of pristine BaZrS3 and the Ti-substituted BaZr0.5Ti0.5S3 system are evaluated using a maximally localized Wannier function (MLWF) basis. The Seebeck coefficient is found to diminish with Ti substitution, while the electrical conductivity is enhanced, indicating that structural and electronic modifications induced by Ti incorporation are directly reflected in the thermoelectric response. Overall, this study demonstrates that substitutional alloying provides an effective and systematic route to tune and optimize the thermoelectric performance of BaZrS3, and highlights broader opportunities for tailoring thermoelectric properties in TMCP materials.
Source: Journal of Condensed Matter
Authors: Sneha A K, Don Mathew, Vincent Mathew
Institution: Central University of Kerala
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W7155505711