Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites
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 CoSb3 to identify the effects of substitutions on the Sb site, and evaluate the pote...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/72165 https://orcid.org/0000-0002-0638-539X |
| _version_ | 1811075271022870528 |
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| author | Volja, Dmitri Kozinsky, Boris Li, An Wee, Daehyun Marzari, Nicola Fornari, Marco |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Volja, Dmitri Kozinsky, Boris Li, An Wee, Daehyun Marzari, Nicola Fornari, Marco |
| author_sort | Volja, Dmitri |
| collection | MIT |
| description | 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 CoSb3 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. |
| first_indexed | 2024-09-23T10:03:26Z |
| format | Article |
| id | mit-1721.1/72165 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T10:03:26Z |
| publishDate | 2012 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/721652022-09-30T18:36:57Z Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites Volja, Dmitri Kozinsky, Boris Li, An Wee, Daehyun Marzari, Nicola Fornari, Marco Massachusetts Institute of Technology. Department of Materials Science and Engineering Marzari, Nicola Volja, Dmitri Kozinsky, Boris Li, An Marzari, Nicola 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 CoSb3 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. National Science Foundation (U.S.), United States. Dept. of Energy Partnership in Thermoelectrics (CBET-0853350) 2012-08-15T20:56:54Z 2012-08-15T20:56:54Z 2012-06 2012-03 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/72165 Volja, Dmitri et al. “Electronic, Vibrational, and Transport Properties of Pnictogen-substituted Ternary Skutterudites.” Physical Review B 85.24 (2012). ©2012 American Physical Society https://orcid.org/0000-0002-0638-539X en_US http://dx.doi.org/10.1103/PhysRevB.85.245211 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Volja, Dmitri Kozinsky, Boris Li, An Wee, Daehyun Marzari, Nicola Fornari, Marco Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites |
| title | Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites |
| title_full | Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites |
| title_fullStr | Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites |
| title_full_unstemmed | Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites |
| title_short | Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites |
| title_sort | electronic vibrational and transport properties of pnictogen substituted ternary skutterudites |
| url | http://hdl.handle.net/1721.1/72165 https://orcid.org/0000-0002-0638-539X |
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