High-Throughput Screening for Advanced Thermoelectric Materials: Diamond-Like ABX2 Compounds

• DOI: 10.1021/acsami.9b01196
• Publication Date: 2019-04-26T16:51:34Z
• Authors: Ruoxi Li; Xin Li; Lili Xi; Jiong Yang; David J. Singh; Wenqing Zhang
• Keywords: Pnictogen; Electronic band

High-throughput (HTP) calculations are a highly promising direction for the discovery of novel functional materials. Here we use an HTP framework to investigate electronic structures and p-type thermoelectric properties ABX2 compounds with diamond-like structures. We show application both identify also underlying trends. A total 65 entries out 84 908 in Materials Informatics Platform selected this study. The chemical-bonding analyses reveal that there exists general conductive network consisting anion X sublattice, which dominates electrical transport compounds. Electrical thermal 41 pnictide chalcogenide sufficient band gaps studied. Pnictide have relatively smaller Seebeck coefficients than This is due effective masses around valence maxima. conductivities power factors, however, better because high group velocities relaxation times. Combined predictions lattice based on Slack model, 12 n-type materials ZT values predicted.