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Title: Band structure engineering through orbital interaction for enhanced thermoelectric power factor

Band structure engineering for specific electronic or optical properties is essential for the further development of many important technologies including thermoelectrics, optoelectronics, and microelectronics. In this work, we report orbital interaction as a powerful tool to finetune the band structure and the transport properties of charge carriers in bulk crystalline semiconductors. The proposed mechanism of orbital interaction on band structure is demonstrated for IV-VI thermoelectric semiconductors. For IV-VI materials, we find that the convergence of multiple carrier pockets not only displays a strong correlation with the s-p and spin-orbit coupling but also coincides with the enhancement of power factor. Our results suggest a useful path to engineer the band structure and an enticing solid-solution design principle to enhance thermoelectric performance.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139 (United States)
  2. Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping (Sweden)
  3. Theoretical Physics Division, Rudjer Boskovic Institute, Bijenicka Cesta 54, Zagreb (Croatia)
Publication Date:
OSTI Identifier:
22293057
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; CHARGE CARRIERS; CONVERGENCE; INTERACTIONS; L-S COUPLING; MICROELECTRONICS; OPTICAL PROPERTIES; POWER FACTOR; SEMICONDUCTOR MATERIALS; SOLID SOLUTIONS; THERMOELECTRIC PROPERTIES