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Title: Electronic structure and thermoelectric performance of Zintl compound Sr{sub 3}GaSb{sub 3}: A first-principles study

By using first-principles method and Boltzmann theory, we simulated the thermoelectric transport properties of p-type and n-type Sr{sub 3}GaSb{sub 3}. It is found that the thermoelectric figure-of merit (ZT) of n-type Sr{sub 3}GaSb{sub 3} is probably better than that of p-type, mainly due to its large band degeneracy. Moreover, a high ZT value of 1.74 at 850 K can be achieved for n-type Sr{sub 3}GaSb{sub 3} along the yy direction, corresponding to the carrier concentration 3.5 × 10{sup 20} e cm{sup −3}. We propose that the high ZT value of experimentally synthesized p-type Sr{sub 3}GaSb{sub 3} is originated from appearing of the larger number of band valley on the top of valence bands.
Authors:
; ;  [1]
  1. Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)
Publication Date:
OSTI Identifier:
22257016
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANTIMONY; ELECTRONIC STRUCTURE; GALLIUM; STRONTIUM; THERMOELECTRIC PROPERTIES