First-principles study of type-I and type-VIII Ba_8Ga_16Sn_30 clathrates
Journal of Applied Physics Volume 107 Issue 12
Page 123720-1-123720-6
published_at 2010
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| File | |
| Title ( eng ) |
First-principles study of type-I and type-VIII Ba_8Ga_16Sn_30 clathrates
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| Creator |
Kono Yasushi
Ohya Nobuyuki
Taguchi Takashi
Yamamoto Setsuo
Akai Koji
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| Source Title |
Journal of Applied Physics
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| Volume | 107 |
| Issue | 12 |
| Start Page | 123720-1 |
| End Page | 123720-6 |
| Abstract |
We calculated the electronic structures and the thermoelectric properties for type-I and type-VIII Ba8Ga16Sn30 (BGS) clathrates. The band structures show that type-I and type-VIII BGS are indirect semiconductors with band gaps of 0.51 eV and 0.32 eV, respectively. The calculated Seebeck coefficient of n-type type-I BGS is higher than that of n-type type-VIII BGS because of the larger density of states in type-I at the bottom of the conduction band. This is in good agreement with the experimental results. We also calculated the electrical conductivity and thermal conductivity due to charge carriers. Estimated thermoelectric figure of merit, ZT, exceeds 1.0 for both types.
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| NDC |
Physics [ 420 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
American Institute of Physics
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| Date of Issued | 2010 |
| Rights |
Copyright (c) 2010 American Institute of Physics
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| Publish Type | Version of Record |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0021-8979
[DOI] 10.1063/1.3437252
[NCID] AA00693547
[DOI] http://dx.doi.org/10.1063/1.3437252
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