Thermoelectric properties, efficiency and thermal expansion of ZrNiSn half-Heusler by first-principles calculations
In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN and mBJ provide the same band gap Eg of ∼0.54 eV. This Eg is found to be inadequate to explain the experimental data. Th...
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description | In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN and mBJ provide the same band gap Eg of ∼0.54 eV. This Eg is found to be inadequate to explain the experimental data. The better explanation of experimental Seebeck coefficient S is done by considering Eg of 0.18 eV which suggests the non-stoichiometry and/or disorder in the sample. In the calculation of S and other TE properties temperature dependence on chemical potential is included. In order to look for the possible enhanced TE properties obtainable in ZrNiSn with Eg of ∼0.54 eV, power factor and optimal carrier concentrations are calculated. The optimal electron and hole concentrations required to attain highest power factors are ∼7.6 × 1019 cm−3 and ∼1.5 × 1021 cm−3, respectively. The maximum figure of merit ZT calculated at 1200 K for n-type and p-type ZrNiSn are ∼0.5 and ∼0.6, respectively. The % efficiency obtained for n-type ZrNiSn is ∼4.2% while for p-type ZrNiSn is ∼5.1%. The ZT are expected to be further enhanced to ∼1.1 (n-type) and ∼1.2 (p-type) at 1200 K by doping with heavy elements for thermal conductivity reduction. The phonon properties are also studied by calculating dispersion, total and partial density of states. The calculated Debye temperature of 382 K is in good agreement with experimental value of 398 K. The thermal expansion behaviour in ZrNiSn is studied under quasi-harmonic approximation. The average linear thermal expansion coefficient αave(T) of ∼7.8 × 10−6 K−1 calculated in our work is quite close to the experimental values. The calculated linear thermal expansion coefficient will be useful in designing the thermoelectric generators for high temperature applications. |
doi_str_mv | 10.1088/1361-648X/ab8b9e |
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SCAN and mBJ provide the same band gap Eg of ∼0.54 eV. This Eg is found to be inadequate to explain the experimental data. The better explanation of experimental Seebeck coefficient S is done by considering Eg of 0.18 eV which suggests the non-stoichiometry and/or disorder in the sample. In the calculation of S and other TE properties temperature dependence on chemical potential is included. In order to look for the possible enhanced TE properties obtainable in ZrNiSn with Eg of ∼0.54 eV, power factor and optimal carrier concentrations are calculated. The optimal electron and hole concentrations required to attain highest power factors are ∼7.6 × 1019 cm−3 and ∼1.5 × 1021 cm−3, respectively. The maximum figure of merit ZT calculated at 1200 K for n-type and p-type ZrNiSn are ∼0.5 and ∼0.6, respectively. The % efficiency obtained for n-type ZrNiSn is ∼4.2% while for p-type ZrNiSn is ∼5.1%. The ZT are expected to be further enhanced to ∼1.1 (n-type) and ∼1.2 (p-type) at 1200 K by doping with heavy elements for thermal conductivity reduction. The phonon properties are also studied by calculating dispersion, total and partial density of states. The calculated Debye temperature of 382 K is in good agreement with experimental value of 398 K. The thermal expansion behaviour in ZrNiSn is studied under quasi-harmonic approximation. The average linear thermal expansion coefficient αave(T) of ∼7.8 × 10−6 K−1 calculated in our work is quite close to the experimental values. The calculated linear thermal expansion coefficient will be useful in designing the thermoelectric generators for high temperature applications.</description><identifier>ISSN: 0953-8984</identifier><identifier>EISSN: 1361-648X</identifier><identifier>DOI: 10.1088/1361-648X/ab8b9e</identifier><identifier>PMID: 32315993</identifier><identifier>CODEN: JCOMEL</identifier><language>eng</language><publisher>England: IOP Publishing</publisher><subject>band gap ; chemical potential ; efficiency ; thermal expansion ; thermoelectric generator ; thermoelectric properties</subject><ispartof>Journal of physics. Condensed matter, 2020-08, Vol.32 (35), p.355705</ispartof><rights>2020 IOP Publishing Ltd</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c368t-177cca24c36cbeeaad04d03684741334a5c3a9c17600161b4a4a488e6658de563</citedby><cites>FETCH-LOGICAL-c368t-177cca24c36cbeeaad04d03684741334a5c3a9c17600161b4a4a488e6658de563</cites><orcidid>0000-0002-4979-0985</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://iopscience.iop.org/article/10.1088/1361-648X/ab8b9e/pdf$$EPDF$$P50$$Giop$$H</linktopdf><link.rule.ids>314,780,784,27924,27925,53846,53893</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/32315993$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Shastri, Shivprasad S</creatorcontrib><creatorcontrib>Pandey, Sudhir K</creatorcontrib><title>Thermoelectric properties, efficiency and thermal expansion of ZrNiSn half-Heusler by first-principles calculations</title><title>Journal of physics. Condensed matter</title><addtitle>JPhysCM</addtitle><addtitle>J. Phys.: Condens. Matter</addtitle><description>In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN and mBJ provide the same band gap Eg of ∼0.54 eV. This Eg is found to be inadequate to explain the experimental data. The better explanation of experimental Seebeck coefficient S is done by considering Eg of 0.18 eV which suggests the non-stoichiometry and/or disorder in the sample. In the calculation of S and other TE properties temperature dependence on chemical potential is included. In order to look for the possible enhanced TE properties obtainable in ZrNiSn with Eg of ∼0.54 eV, power factor and optimal carrier concentrations are calculated. The optimal electron and hole concentrations required to attain highest power factors are ∼7.6 × 1019 cm−3 and ∼1.5 × 1021 cm−3, respectively. The maximum figure of merit ZT calculated at 1200 K for n-type and p-type ZrNiSn are ∼0.5 and ∼0.6, respectively. The % efficiency obtained for n-type ZrNiSn is ∼4.2% while for p-type ZrNiSn is ∼5.1%. The ZT are expected to be further enhanced to ∼1.1 (n-type) and ∼1.2 (p-type) at 1200 K by doping with heavy elements for thermal conductivity reduction. The phonon properties are also studied by calculating dispersion, total and partial density of states. The calculated Debye temperature of 382 K is in good agreement with experimental value of 398 K. The thermal expansion behaviour in ZrNiSn is studied under quasi-harmonic approximation. The average linear thermal expansion coefficient αave(T) of ∼7.8 × 10−6 K−1 calculated in our work is quite close to the experimental values. The calculated linear thermal expansion coefficient will be useful in designing the thermoelectric generators for high temperature applications.</description><subject>band gap</subject><subject>chemical potential</subject><subject>efficiency</subject><subject>thermal expansion</subject><subject>thermoelectric generator</subject><subject>thermoelectric properties</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp1kM9LwzAUx4Mobk7vniQ3PayaLEmbHmWoE4YeVBAvIU1fMZL-MGnB_fdmdHpSEgh5-Xy_ee-L0Ckll5RIeUVZSpOUy9crXcgihz00_S3toynJBUtkLvkEHYXwQQjhkvFDNGELRkWesykKz-_g6xYcmN5bgzvfduB7C2GOoaqssdCYDdZNifstqR2Gr043wbYNbiv85h_sU4PftauSFQzBgcfFBlfWhz7pvG2M7RwEbLQzg9N9lIVjdFBpF-Bkd87Qy-3N83KVrB_v7pfX68SwVPYJzTJj9ILHmykAtC4JL0l84hmnjHEtDNO5oVlKCE1pwXVcUkKaClmCSNkMXYy-cajPAUKvahsMOKcbaIegFixnIouGi4iSETW-DcFDpWLvtfYbRYnaRq22uaptrmqMOkrOdu5DUUP5K_jJNgLnI2DbTn20g2_isMrUkVBMxC0yIlRXVpGc_0H--_M3n96XsA</recordid><startdate>20200819</startdate><enddate>20200819</enddate><creator>Shastri, Shivprasad S</creator><creator>Pandey, Sudhir K</creator><general>IOP Publishing</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-4979-0985</orcidid></search><sort><creationdate>20200819</creationdate><title>Thermoelectric properties, efficiency and thermal expansion of ZrNiSn half-Heusler by first-principles calculations</title><author>Shastri, Shivprasad S ; Pandey, Sudhir K</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c368t-177cca24c36cbeeaad04d03684741334a5c3a9c17600161b4a4a488e6658de563</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>band gap</topic><topic>chemical potential</topic><topic>efficiency</topic><topic>thermal expansion</topic><topic>thermoelectric generator</topic><topic>thermoelectric properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shastri, Shivprasad S</creatorcontrib><creatorcontrib>Pandey, Sudhir K</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of physics. Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shastri, Shivprasad S</au><au>Pandey, Sudhir K</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Thermoelectric properties, efficiency and thermal expansion of ZrNiSn half-Heusler by first-principles calculations</atitle><jtitle>Journal of physics. Condensed matter</jtitle><stitle>JPhysCM</stitle><addtitle>J. Phys.: Condens. Matter</addtitle><date>2020-08-19</date><risdate>2020</risdate><volume>32</volume><issue>35</issue><spage>355705</spage><pages>355705-</pages><issn>0953-8984</issn><eissn>1361-648X</eissn><coden>JCOMEL</coden><abstract>In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN and mBJ provide the same band gap Eg of ∼0.54 eV. This Eg is found to be inadequate to explain the experimental data. The better explanation of experimental Seebeck coefficient S is done by considering Eg of 0.18 eV which suggests the non-stoichiometry and/or disorder in the sample. In the calculation of S and other TE properties temperature dependence on chemical potential is included. In order to look for the possible enhanced TE properties obtainable in ZrNiSn with Eg of ∼0.54 eV, power factor and optimal carrier concentrations are calculated. The optimal electron and hole concentrations required to attain highest power factors are ∼7.6 × 1019 cm−3 and ∼1.5 × 1021 cm−3, respectively. The maximum figure of merit ZT calculated at 1200 K for n-type and p-type ZrNiSn are ∼0.5 and ∼0.6, respectively. The % efficiency obtained for n-type ZrNiSn is ∼4.2% while for p-type ZrNiSn is ∼5.1%. The ZT are expected to be further enhanced to ∼1.1 (n-type) and ∼1.2 (p-type) at 1200 K by doping with heavy elements for thermal conductivity reduction. The phonon properties are also studied by calculating dispersion, total and partial density of states. The calculated Debye temperature of 382 K is in good agreement with experimental value of 398 K. The thermal expansion behaviour in ZrNiSn is studied under quasi-harmonic approximation. The average linear thermal expansion coefficient αave(T) of ∼7.8 × 10−6 K−1 calculated in our work is quite close to the experimental values. The calculated linear thermal expansion coefficient will be useful in designing the thermoelectric generators for high temperature applications.</abstract><cop>England</cop><pub>IOP Publishing</pub><pmid>32315993</pmid><doi>10.1088/1361-648X/ab8b9e</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0002-4979-0985</orcidid></addata></record> |
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title | Thermoelectric properties, efficiency and thermal expansion of ZrNiSn half-Heusler by first-principles calculations |
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