First-principles Study of Electronic and thermoelectric Qualities of n-type Semiconductor Half-Heusler TiRhSn Compound
Abstract
The thermoelectric properties of TiRhSn were analyzed using Boltzmann transport theory within the constant relaxation time approximation to evaluate its potential for thermoelectric applications. At an optimal carrier concentration of -7.48 × 10²² cm⁻³, the power factor achieved a maximum of 17.0273 W/msK², while the figure of merit (ZT) reached its highest value of 17.0814 at 800K, confirming strong thermoelectric efficiency under elevated thermal conditions. The electronic fitness function (EFF) was highest for p-type TiRhSn at 800K, with values exceeding 0.95, while n-type TiRhSn exhibited a rising trend from 300K to 500K, demonstrating the material’s versatility under different doping conditions. Electrical conductivity increased with carrier concentration, with p-type TiRhSn exhibiting 2.67 × 10⁵ S/m at 300K, which enhances its efficiency in heat-to-electricity conversion. Employing Perdew-Burke-Errnzerhof for solids (PBEsol) by means of Density Functional Theory (DFT), with the foundation of Generalized Gradient Approximation (GGA), lattice constant 6.1094Å, volume 384. 2894 a.u3 and an indirect semiconductor type with band energy gap of 0.4eV were calculated for both structure and electronic attributes.The material’s band gap of 0.4 eV supports its semiconductor behavior, aligning with Seebeck coefficient trends, while the Fermi energy of 14.0938 eV facilitates efficient charge carrier transport. The bulk modulus of 19.5 GPa indicates moderate compressibility, contributing to phonon scattering and improved thermoelectric efficiency. These results suggest that TiRhSn is a promising thermoelectric material with significant potential for waste heat recovery and energy conversion applications. Future research should focus on experimental validation, doping strategies, thermal conductivity optimization, and mechanical stability assessments to enhance its practical application in thermoelectric modules.
