Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds , a new group of thermoelectric materials identified by first-principles high-throughput screening †


A new group of thermoelectric materials, trigonal and tetragonal XYZ2 (X, Y: rare earth or transition metals, Z: group VI elements), the prototype of which is TmAgTe2, is identified by means of high-throughput computational screening and experiment. Based on density functional theory calculations, this group of materials is predicted to attain high zT (i.e… (More)

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