TY - JOUR AU - Hong Zhu AU - Geoffroy Hautier AU - Umut Aydemir AU - Zachary M Gibbs AU - Guodong Li AU - Saurabh Bajaj AU - Jan-Hendrik Pöhls AU - Danny Broberg AU - Wei Chen AU - Anubhav Jain AU - Mary Anne White AU - Mark D Asta AU - G. G Jeffrey Snyder AU - Kristin A Persson AU - Gerbrand Ceder AB -

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. B1.8 for p-type trigonal TmAgTe2 at 600 K). Among approximately 500 chemical variants of XYZ2 explored, many candidates with good stability and favorable electronic band structures (with high band degeneracy leading to high power factor) are presented. Trigonal TmAgTe2 has been synthesized and exhibits an extremely low measured thermal conductivity of 0.2–0.3 W m1 K1 for T 4 600 K. The zT value achieved thus far for p-type trigonal TmAgTe2 is approximately 0.35, and is limited by a low hole concentration (B1017 cm3 at room temperature). Defect calculations indicate that TmAg antisite defects are very likely to form and act as hole killers. Further defect engineering to reduce such XY antisites is deemed important to optimize the zT value of the p-type TmAgTe2

BT - Journal of Materials Chemistry C DA - 11/2015 DO - 10.1039/C5TC01440A IS - 40 LA - eng N2 -

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. B1.8 for p-type trigonal TmAgTe2 at 600 K). Among approximately 500 chemical variants of XYZ2 explored, many candidates with good stability and favorable electronic band structures (with high band degeneracy leading to high power factor) are presented. Trigonal TmAgTe2 has been synthesized and exhibits an extremely low measured thermal conductivity of 0.2–0.3 W m1 K1 for T 4 600 K. The zT value achieved thus far for p-type trigonal TmAgTe2 is approximately 0.35, and is limited by a low hole concentration (B1017 cm3 at room temperature). Defect calculations indicate that TmAg antisite defects are very likely to form and act as hole killers. Further defect engineering to reduce such XY antisites is deemed important to optimize the zT value of the p-type TmAgTe2

PY - 2015 SP - 10554 EP - 10565 ST - J. Mater. Chem. C T2 - Journal of Materials Chemistry C TI - Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening VL - 3 SN - 2050-7526 ER -