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Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

Title
Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites
Authors
Volja D.Kozinsky B.Li A.Wee D.Marzari N.Fornari M.
Ewha Authors
위대현
SCOPUS Author ID
위대현scopus
Issue Date
2012
Journal Title
Physical Review B - Condensed Matter and Materials Physics
ISSN
1098-0121JCR Link
Citation
vol. 85, no. 24
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen-substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb 3 to identify the effects of substitutions on the Sb site, and evaluate the potential of ternary skutterudites for thermoelectric applications. Electronic transport coefficients are computed within the Boltzmann transport formalism assuming a constant relaxation time, using a methodology based on maximally localized Wannier function interpolation. Our results point to a large sensitivity of the electronic transport coefficients to carrier concentration and to scattering mechanisms associated with the enhanced polarity. The ionic character of the bonds is used to explain the detrimental effect on the thermoelectric properties. © 2012 American Physical Society.
DOI
10.1103/PhysRevB.85.245211
Appears in Collections:
엘텍공과대학 > 환경공학전공 > Journal papers
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