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Thermoelectric materials based on earth-abundant and non-toxic elements arevery useful in cost-effective and eco-friendly waste heat management systems.The constituents of SrGaSnH are earth-abundant and non-toxic, thus we havechosen SrSnGaH to study its structural stability and thermoelectric propertiesby using DFT, DFPT, and semi-classical Boltzmann transport theory. Our elasticand phonons calculations show that the compound has good structural stability.The electronic structure calculation discloses that it is an indirect bandgap(0.63 eV by mBJ+SOC) semiconductor. Light band hole effective mass leads tohigher electrical conductivity along x-axis than that of along z-axis. On theother side, the weak phonon scattering leads to high lattice thermalconductivity ~10.5 W m-1K-1 at 300 K. Although the power factor (PF) is veryhigh along the x-axis (above 10 mW m-1K-2 at 300 K), such large kl dramaticallyreduces ZT. The maximum values of in-plane and cross-plane ZT are ~1 (n-type),0.8 (p-type) and 0.6 (n-type), (0.2 p-type) at 700 K, respectively. The presentstudy has revealed that this compound has strong potential in eco-friendly TEapplications.

First-principles prediction of Structural Stability and Thermoelectric Properties of SrGaSnH