Abstract
•SrXF3 compounds are found to be thermodynamically stable under pressure.•The thermoelectric properties as a function of temperature of SrXF3 compounds are performed.•The majority charge carriers of SrXF3 compounds are holes.•Promising thermoelectric applications are expected for the present compounds.
The structural, electronic and thermoelectric properties of SrXF3 (X = Li, Na, K, Rb) compounds are performed using first principle calculations. The mBJ-GGA method has been considered to obtain accurate band gaps. The present compounds are found to be thermodynamically stable under 0 GPa and 10 GPa. This stability has been determined using the standard enthalypy of formation. The band structures of the compounds display direct band-gap (Γ-Γ). The band gap has slightly increased for almost studied compounds under 10 GPa. The Boltzmann transport calculations are used to calculate and explain the thermoelectric properties as a function of temperature within the range 20–1500 K. The majority charge carriers of SrXF3 compounds are holes rather than electrons. Under 10 GP pressure the SrLiF3 compound is shifted from n-type to p-type doping, whereas SrKF3 and SrRbF3 are shifted from p-type to n-type. SrNaF3 has p-type doping character under 0 GPa and 10 GPa. The Seebeck coeffiecient is found to decrease, whereas σ/τ and S2 σ/τ increase for higher temperature. According to the figure of merit and the high S2 σ/τ values for SrXF3, promising thermoelectric applications are expected for the present compounds.