Study of electronic, mechanical, thermoelectric and optical properties of K2ScAuZ6 (Z = Br, I) for energy harvesting
Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia
2 Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia
3 Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University (PNU), P.O. Box 84428, 11671, Riyadh, Saudi Arabia
Accepted: 24 May 2023
Published online: 5 June 2023
The quest of clean energy makes the double perovskites remarkable materials for thermoelectric and optoelectronic applications. Here, K2ScAuZ6 (Z = Br, I) has been analyzed thoroughly in terms of mechanical, thermoelectric, and optical aspirants. The formation energy, elastic constants, and tolerance factor are applied to make sure the stability. The hardness, ductile nature, lattice conductivity, Debye and melting temperatures are reported significantly. The band gaps (2.0, 1.45) eV for (Br, I) DPs confirm absorption bands in visible and ultraviolet sections. The implementation of spin orbit coupling due to Sc and Au which reduces the band gaps limits to 0.06 eV. The large absorption, refraction, polarization, and optical loss of energy have been addressed for optoelectronic applications. Furthermore, transport characteristics are studied by Seebeck coefficient, thermal and electrical conductivities. The optimized figure of merit at room temperature and extremely small lattice thermal conductivity make them substantial materials for thermoelectric generators.
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