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

Li, Ruoxi; Li, Xin; Xi, Lili; Yang, Jiong; Singh, David J.; Zhang, Wenqing

doi:10.1021/acsami.9b01196

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

Journal Article · Fri Apr 26 00:00:00 EDT 2019 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.9b01196· OSTI ID:1542891

Li, Ruoxi ^[1]; Li, Xin ^[2]; Xi, Lili ^[2]; ^[2]; ^[3]; Zhang, Wenqing ^[4]

Shanghai Univ. (China); University of Missouri
Shanghai Univ. (China)
Univ. of Missouri, Columbia, MO (United States)
Southern Univ. of Science and Technology, Guangdong (China); Peng Cheng Lab., Shenzhen (China)

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

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0019114

OSTI ID:: 1542891

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 28 Vol. 11; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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