Abstract Thermoelectric materials may contribute in the near future as new alternative sources of sustainable energy. The capability of Heusler alloys to provide the intriguing concerns mainly on the physical… Click to show full abstract
Abstract Thermoelectric materials may contribute in the near future as new alternative sources of sustainable energy. The capability of Heusler alloys to provide the intriguing concerns mainly on the physical properties with specific variations has prolonged their ability to thermoelectric technology. In the light of current study, we investigate the structural, elasto-mechanical and thermoelectric-transport properties of Co2PAl (P = Ru, Rh) materials within the framework of the density functional theory and semi classical Boltzmann transport approach. The structural composition demonstrates cubic crystalline geometry of these alloys. Elastic constants (like Pugh’s ratio, Cauchy pressure etc.) display that the present set of alloys are mechanically stable possessing ductile nature with high melting temperature. Based on the thermal and elasto-mechanical stability, the Debye temperatures of Co2PAl Heuslers are 337.53K and 472.89K respectively. Thermoelectric transport coefficients are predicted using the Boltzmann transport theory under constant relaxation approximation, where Seebeck coefficient (S), total thermal conductivity, power factor and figure of merit are calculated. The electrical conductivity is high mainly due to high carrier mobility, while total thermal conductivity is moderate due to low lattice thermal conductivity. The calculated PF (zT) for Co2RhAl is 0.90 × 10−5 W/mK2 (0.37) at 800K and for Co2RuAl is 0.85 × 10−5W/mK2 (0.34) at 800K temperature. The calculated figures of merit recommend that these alloys have a potential thermoelectric applicability for high temperature power generation. Present study shows a significant value of Seebeck coefficient, power factor and zT values along with ductile nature illustrate the consequence applications in research fields like energy harvesting and thermoelectrics technology.
               
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