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Title: Electron doping through lithium intercalation to interstitial channels in tetrahedrally bonded SiC

We report on first-principles calculations that clarify the effect of lithium atom intercalation into zinc blende 3C-silicon carbide (3C-SiC) on electronic and structural properties. Lithium atoms inside 3C-SiC are found to donate electrons to 3C-SiC that is an indication of a new way of electron doping through the intercalation. The electrons doped into the conduction band interact with lithium cations and reduce the band spacing between the original valence and conduction bands. We have also found that a silicon monovacancy in 3C-SiC promotes the lithium intercalation, showing that the vacancy generation makes SiC as a possible anode material for lithium-ion battery.
Authors:
 [1] ;  [2] ;  [1]
  1. Department of Applied Physics, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan)
  2. (United States)
Publication Date:
OSTI Identifier:
22492899
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANODES; ATOMS; CATIONS; CLATHRATES; DOPED MATERIALS; ELECTRONS; LITHIUM; LITHIUM ION BATTERIES; SILICON; SILICON CARBIDES; VACANCIES; VALENCE; ZINC SULFIDES