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Title: Atomic and electronic structure of Ti substitution in Ca 3 o 4O 9

Abstract

We examine the role of Ti doping in the incommensurately layered thermoelectric oxide material Ca 3Co 4O 9 (CCO). The measured Seebeck coefficient of S = 135 μV/K in Ti-doped CCO thin films of composition Ca 3Co 3.8Ti 0.2O 9 indicates no significant enhancement of S compared to pristine CCO, thus confirming prior experimental results. Using a combination of aberration-corrected scanning transmission electron microscopy, electron energy-loss spectroscopy and first-principles computations, we determine the atomic and electronic structures of Ti-doped CCO, including the preferred location of Ti dopants and valence states of Ti and Co atoms. Our findings on the structural, electronic, and transport properties of the Ti-doped CCO are discussed in light of the previously published results.

Authors:
ORCiD logo [1];  [1];  [2];  [3]; ORCiD logo [4];  [5];  [1];  [1]
  1. Univ. of Illinois, Chicago, IL (United States)
  2. Southern Illinois Univ., Carbondale, IL (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Northern Illinois Univ., DeKalb, IL (United States)
  5. Univ. of Alabama, Tuscaloosa, AL (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1495706
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 120; Journal Issue: 20; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Hu, Xuan, Phillips, Patrick J., Mazumdar, Dipanjan, Idrobo, Juan Carlos, Kolesnik, Stanislaw, Gupta, Arunava, Ogut, Serdar, and Klie, Robert F. Atomic and electronic structure of Ti substitution in Ca3 o4O9. United States: N. p., 2016. Web. doi:10.1063/1.4966938.
Hu, Xuan, Phillips, Patrick J., Mazumdar, Dipanjan, Idrobo, Juan Carlos, Kolesnik, Stanislaw, Gupta, Arunava, Ogut, Serdar, & Klie, Robert F. Atomic and electronic structure of Ti substitution in Ca3 o4O9. United States. doi:10.1063/1.4966938.
Hu, Xuan, Phillips, Patrick J., Mazumdar, Dipanjan, Idrobo, Juan Carlos, Kolesnik, Stanislaw, Gupta, Arunava, Ogut, Serdar, and Klie, Robert F. Tue . "Atomic and electronic structure of Ti substitution in Ca3 o4O9". United States. doi:10.1063/1.4966938. https://www.osti.gov/servlets/purl/1495706.
@article{osti_1495706,
title = {Atomic and electronic structure of Ti substitution in Ca3 o4O9},
author = {Hu, Xuan and Phillips, Patrick J. and Mazumdar, Dipanjan and Idrobo, Juan Carlos and Kolesnik, Stanislaw and Gupta, Arunava and Ogut, Serdar and Klie, Robert F.},
abstractNote = {We examine the role of Ti doping in the incommensurately layered thermoelectric oxide material Ca3Co4O9 (CCO). The measured Seebeck coefficient of S = 135 μV/K in Ti-doped CCO thin films of composition Ca3Co3.8Ti0.2O9 indicates no significant enhancement of S compared to pristine CCO, thus confirming prior experimental results. Using a combination of aberration-corrected scanning transmission electron microscopy, electron energy-loss spectroscopy and first-principles computations, we determine the atomic and electronic structures of Ti-doped CCO, including the preferred location of Ti dopants and valence states of Ti and Co atoms. Our findings on the structural, electronic, and transport properties of the Ti-doped CCO are discussed in light of the previously published results.},
doi = {10.1063/1.4966938},
journal = {Journal of Applied Physics},
number = 20,
volume = 120,
place = {United States},
year = {2016},
month = {11}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Ab initiomolecular dynamics for liquid metals
journal, January 1993