Thermoelectric Properties of Antiperovskite X3SiO (X = Sr and Ba)
Year: 2025
Type: article
Abstract: Thermoelectric materials are useful for various application in daily life. Their application such as sensors, generators and electronic components, making thermoelectric materials widely studied. Antiperovskite compounds that can have semiconducting behaviour is probable candidate for thermoelectric materials. In this article, thermoelectric properties of anti-perovskite X3SiO (X = Sr and Ba) were investigated using density functional theory (DFT) method and Boltzmann Transport Equations (BTE). Electronic properties such as band structure, partial density of states were computed using the generalized gradient approximation with Perdew-Burke-Ernzerhof (GGA-PBE) functional in CASTEP code. The thermoelectric properties such as Seebeck coefficient, electrical conductivity, and power factor are calculated using BoltzTraP code that utilised BTE. The calculated band structures of Ba3SiO and Sr3SiO show that these compounds having semiconductor behaviour with direct band gap of 0.44 and 0.43 eV respectively at Γ-Γ k-point. It was found that Ba3SiO is a better candidate for thermoelectric materials due to its higher Seebeck coefficient (-4.90 10-4 V/K) at room temperature compared to calculated Seebeck coefficient (-5.84 10-4 V/K) of Sr3SiO. The power factor value of Ba3SiO which is 2.96 x 10-4 W/mK2 is also higher compared to power factor of Sr3SiO at 7.12 x 10-7 W/mK2 at room temperature.
Source: Advanced materials research
DOI: 10.4028/p-w8tnan
Institution: Universiti Malaysia Perlis
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4409002765