Abstract
Abstract We report an extensive study on the structural and thermoelectric performance of the novel semiconducting binary type ATe2 (A=Mg,Be,Ca,Sr,Ba) earth abundant materials using Density Functional Theory (DFT) and semi-classical Boltzmann transport theory. The PBE-GGA exchange correlation potential method was used for electronic structure calculations within the framework of density functional theory. The structural stability of the materials was confirmed by ground state energy, formation energy and mechanical responses. The calculated lattice constants, energy band structures and density of states explain the nature of the materials and are agreed with previous experimental and theoretical works. According to our calculated results, we revealed a high figure of merit materials are CaTe2 and SrTe2 due to high Seebeck and electrical conductivity and low thermal conductivity values. Additionally, Slack's equation was utilized to obtain low lattice thermal conductivity values. Our findings will serve as theoretical guidelines for future experimental and industrial applications both in cooling and heating
Published Version
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