Contrasting role of bismuth doping on the thermoelectric performance of VFeSb half-Heusler
Isoelectronic heavy elemental substitutions are generally preferred for enhancing the phonon scattering in a material without deteriorating its electrical transport. In this work, we demonstrate the efficacy and contrasting role of bismuth, an isoelectronic substitute of antimony, for enhancing the...
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description | Isoelectronic heavy elemental substitutions are generally preferred for enhancing the phonon scattering in a material without deteriorating its electrical transport. In this work, we demonstrate the efficacy and contrasting role of bismuth, an isoelectronic substitute of antimony, for enhancing the thermoelectric transport in structurally ordered cubic VFeSb half-Heusler. Despite its limited solubility, Bi-substitution at Sb-site, was found to be effective in enhancing the electrical power factor near room temperature. Alongside, synergistic lowering of lattice thermal conductivity was observed due to point defect scattering of phonons by Bi-induced mass and strain fluctuations. The electronic transport properties of nominal compositions and effects of Bi-doping induced disorder were evaluated using the Korringa–Kohn–Rostoker method with a coherent potential approximation (KKR-CPA). A highest thermoelectric figure-of-merit (zT) ~0.22 at 478 K was attained with improved weighted mobility and quality factor for optimally doped VFeSb0.98Bi0.02 half-Heusler alloy making them prospective compositions for near room temperature thermoelectric applications.
•Contrasting role of bismuth as prospective substitute for isovalent antimony in Sb-based half-Heusler.•High-power factor > 3.0 × 10−3 Wm−1 K−2 at room temperature.•Lattice thermal conductivity reduction by point defect scattering in Bi-substituted VFeSb alloys.•Enhanced weighted mobility, thermoelectric quality factor and zT in Bi-substituted VFeSb alloys. |
doi_str_mv | 10.1016/j.jallcom.2022.164623 |
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•Contrasting role of bismuth as prospective substitute for isovalent antimony in Sb-based half-Heusler.•High-power factor > 3.0 × 10−3 Wm−1 K−2 at room temperature.•Lattice thermal conductivity reduction by point defect scattering in Bi-substituted VFeSb alloys.•Enhanced weighted mobility, thermoelectric quality factor and zT in Bi-substituted VFeSb alloys.</description><identifier>ISSN: 0925-8388</identifier><identifier>EISSN: 1873-4669</identifier><identifier>DOI: 10.1016/j.jallcom.2022.164623</identifier><language>eng</language><publisher>Lausanne: Elsevier B.V</publisher><subject>Antimony ; Bi-Doping ; Bismuth ; Coherent potential approximation ; Composition effects ; Density functional theory ; Doping ; Electron transport ; Half-heusler ; Heusler alloys ; KKR-CPA ; Phonons ; Point defects ; Power factor ; Room temperature ; Scattering ; Thermal conductivity ; Thermoelectricity ; thermoelectrics ; Transport properties</subject><ispartof>Journal of alloys and compounds, 2022-07, Vol.908, p.164623, Article 164623</ispartof><rights>2022 Elsevier B.V.</rights><rights>Copyright Elsevier BV Jul 5, 2022</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c450t-e3a9ba89d968c4450ef7d92c85ca602504c6aed432aa851c9dd1f9d2ca4f5fc23</citedby><cites>FETCH-LOGICAL-c450t-e3a9ba89d968c4450ef7d92c85ca602504c6aed432aa851c9dd1f9d2ca4f5fc23</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.jallcom.2022.164623$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>315,781,785,3551,27929,27930,46000</link.rule.ids></links><search><creatorcontrib>Chauhan, Nagendra S.</creatorcontrib><creatorcontrib>Miyazaki, Yuzuru</creatorcontrib><title>Contrasting role of bismuth doping on the thermoelectric performance of VFeSb half-Heusler</title><title>Journal of alloys and compounds</title><description>Isoelectronic heavy elemental substitutions are generally preferred for enhancing the phonon scattering in a material without deteriorating its electrical transport. In this work, we demonstrate the efficacy and contrasting role of bismuth, an isoelectronic substitute of antimony, for enhancing the thermoelectric transport in structurally ordered cubic VFeSb half-Heusler. Despite its limited solubility, Bi-substitution at Sb-site, was found to be effective in enhancing the electrical power factor near room temperature. Alongside, synergistic lowering of lattice thermal conductivity was observed due to point defect scattering of phonons by Bi-induced mass and strain fluctuations. The electronic transport properties of nominal compositions and effects of Bi-doping induced disorder were evaluated using the Korringa–Kohn–Rostoker method with a coherent potential approximation (KKR-CPA). A highest thermoelectric figure-of-merit (zT) ~0.22 at 478 K was attained with improved weighted mobility and quality factor for optimally doped VFeSb0.98Bi0.02 half-Heusler alloy making them prospective compositions for near room temperature thermoelectric applications.
•Contrasting role of bismuth as prospective substitute for isovalent antimony in Sb-based half-Heusler.•High-power factor > 3.0 × 10−3 Wm−1 K−2 at room temperature.•Lattice thermal conductivity reduction by point defect scattering in Bi-substituted VFeSb alloys.•Enhanced weighted mobility, thermoelectric quality factor and zT in Bi-substituted VFeSb alloys.</description><subject>Antimony</subject><subject>Bi-Doping</subject><subject>Bismuth</subject><subject>Coherent potential approximation</subject><subject>Composition effects</subject><subject>Density functional theory</subject><subject>Doping</subject><subject>Electron transport</subject><subject>Half-heusler</subject><subject>Heusler alloys</subject><subject>KKR-CPA</subject><subject>Phonons</subject><subject>Point defects</subject><subject>Power factor</subject><subject>Room temperature</subject><subject>Scattering</subject><subject>Thermal conductivity</subject><subject>Thermoelectricity</subject><subject>thermoelectrics</subject><subject>Transport properties</subject><issn>0925-8388</issn><issn>1873-4669</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNqFkE9LxDAQxYMouK5-BKHguTVJ22xyEllcV1jw4J-Dl5BNJm5K29SkFfz2tnbvHoaB4b03vB9C1wRnBBN2W2WVqmvtm4xiSjPCCkbzE7QgfJWnBWPiFC2woGXKc87P0UWMFcaYiJws0Mfat31QsXftZxJ8DYm3yd7FZugPifHddPZt0h9gmtB4qEH3wemkg2B9aFSr_zzvG3jZJwdV23QLQ6whXKIzq-oIV8e9RG-bh9f1Nt09Pz6t73epLkrcp5ArsVdcGMG4LsYT2JURVPNSK4ZpiQvNFJgip0rxkmhhDLHCUK0KW1pN8yW6mXO74L8GiL2s_BDa8aWkjK0oo5gVo6qcVTr4GANY2QXXqPAjCZYTRlnJI0Y5YZQzxtF3N_tgrPDtIMioHYyljQsjCWm8-yfhFw-DfxY</recordid><startdate>20220705</startdate><enddate>20220705</enddate><creator>Chauhan, Nagendra S.</creator><creator>Miyazaki, Yuzuru</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20220705</creationdate><title>Contrasting role of bismuth doping on the thermoelectric performance of VFeSb half-Heusler</title><author>Chauhan, Nagendra S. ; Miyazaki, Yuzuru</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c450t-e3a9ba89d968c4450ef7d92c85ca602504c6aed432aa851c9dd1f9d2ca4f5fc23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Antimony</topic><topic>Bi-Doping</topic><topic>Bismuth</topic><topic>Coherent potential approximation</topic><topic>Composition effects</topic><topic>Density functional theory</topic><topic>Doping</topic><topic>Electron transport</topic><topic>Half-heusler</topic><topic>Heusler alloys</topic><topic>KKR-CPA</topic><topic>Phonons</topic><topic>Point defects</topic><topic>Power factor</topic><topic>Room temperature</topic><topic>Scattering</topic><topic>Thermal conductivity</topic><topic>Thermoelectricity</topic><topic>thermoelectrics</topic><topic>Transport properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Chauhan, Nagendra S.</creatorcontrib><creatorcontrib>Miyazaki, Yuzuru</creatorcontrib><collection>CrossRef</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of alloys and compounds</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Chauhan, Nagendra S.</au><au>Miyazaki, Yuzuru</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Contrasting role of bismuth doping on the thermoelectric performance of VFeSb half-Heusler</atitle><jtitle>Journal of alloys and compounds</jtitle><date>2022-07-05</date><risdate>2022</risdate><volume>908</volume><spage>164623</spage><pages>164623-</pages><artnum>164623</artnum><issn>0925-8388</issn><eissn>1873-4669</eissn><abstract>Isoelectronic heavy elemental substitutions are generally preferred for enhancing the phonon scattering in a material without deteriorating its electrical transport. In this work, we demonstrate the efficacy and contrasting role of bismuth, an isoelectronic substitute of antimony, for enhancing the thermoelectric transport in structurally ordered cubic VFeSb half-Heusler. Despite its limited solubility, Bi-substitution at Sb-site, was found to be effective in enhancing the electrical power factor near room temperature. Alongside, synergistic lowering of lattice thermal conductivity was observed due to point defect scattering of phonons by Bi-induced mass and strain fluctuations. The electronic transport properties of nominal compositions and effects of Bi-doping induced disorder were evaluated using the Korringa–Kohn–Rostoker method with a coherent potential approximation (KKR-CPA). A highest thermoelectric figure-of-merit (zT) ~0.22 at 478 K was attained with improved weighted mobility and quality factor for optimally doped VFeSb0.98Bi0.02 half-Heusler alloy making them prospective compositions for near room temperature thermoelectric applications.
•Contrasting role of bismuth as prospective substitute for isovalent antimony in Sb-based half-Heusler.•High-power factor > 3.0 × 10−3 Wm−1 K−2 at room temperature.•Lattice thermal conductivity reduction by point defect scattering in Bi-substituted VFeSb alloys.•Enhanced weighted mobility, thermoelectric quality factor and zT in Bi-substituted VFeSb alloys.</abstract><cop>Lausanne</cop><pub>Elsevier B.V</pub><doi>10.1016/j.jallcom.2022.164623</doi><oa>free_for_read</oa></addata></record> |
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subjects | Antimony Bi-Doping Bismuth Coherent potential approximation Composition effects Density functional theory Doping Electron transport Half-heusler Heusler alloys KKR-CPA Phonons Point defects Power factor Room temperature Scattering Thermal conductivity Thermoelectricity thermoelectrics Transport properties |
title | Contrasting role of bismuth doping on the thermoelectric performance of VFeSb half-Heusler |
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