Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys
Using ab initio calculations, we studied the structural, mechanical, electronic and thermoelectric properties of the new double half-Heusler alloys, Ti 2 PdFeSb 2 and Ti 2 PdRuSb 2 . Our calculations predict stable non-magnetic semiconducting phases with indirect bandgaps of 0.9 eV for Ti 2 PdFeSb 2...
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| Veröffentlicht in: | Journal of electronic materials 2023-10, Vol.52 (10), p.6514-6529 |
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| creator | Diaf, Mohamed Righi, Haroun Rached, Habib Rached, Djamel Beddiaf, Raouf |
| description | Using ab initio calculations, we studied the structural, mechanical, electronic and thermoelectric properties of the new double half-Heusler alloys, Ti
2
PdFeSb
2
and Ti
2
PdRuSb
2
. Our calculations predict stable non-magnetic semiconducting phases with indirect bandgaps of 0.9 eV for Ti
2
PdFeSb
2
and 0.7 eV for Ti
2
PdRuSb
2
. The calculated formation energies and elastic constants suggest that both alloys are thermodynamically as well as mechanically stable. A detailed thermoelectric response (
S
,
κ
e
, PF, ZT) of the alloys was investigated using semi-classical Boltzmann transport theory as implemented in BoltzTraP2 code. The lattice thermal conductivity
κ
L
was evaluated through the Slack model and shows a maximum value of 9.46Wm
−1
K
−1
for Ti
2
PdFeSb
2
and 7.22Wm
−1
K
−1
for Ti
2
PdFeSb
2
, at 900 K. The collected results suggest that both compounds would be potential candidates for thermoelectric applications. |
| doi_str_mv | 10.1007/s11664-023-10589-2 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2859761684</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2859761684</sourcerecordid><originalsourceid>FETCH-LOGICAL-c319t-15c05280ba45e097fbfe9db0e5400ea26e5e832745874505a05f8f0ad369e7b13</originalsourceid><addsrcrecordid>eNp9kE1LAzEQhoMoWKt_wFPAix6ik2STzR5LtbZQsNgKXiTsx2zdst3UZPfQf-_WCt48DMMM7wc8hFxzuOcA8UPgXOuIgZCMgzIJEydkwFXUn0a_n5IBSM2ZElKdk4sQNgBcccMH5GOU0VlTtZWjy7Yr9tSVtP1EuvBuh76tMBw-q0osignevnZ3y0zQR9dlNdJpWpdsil2o0dMlbqvcNUWXt1WzpqO6dvtwSc7KtA549buH5G3ytBpP2fzleTYezVkuedIyrnJQwkCWRgohicusxKTIAFUEgKnQqNBIEUfK9AMqBVWaEtJC6gTjjMshuTnm7rz76jC0duM63_SVVhiVxJprE_UqcVTl3oXgsbQ7X21Tv7cc7AGjPWK0PUb7g9GK3iSPptCLmzX6v-h_XN_D23PB</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2859761684</pqid></control><display><type>article</type><title>Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys</title><source>SpringerLink Journals - AutoHoldings</source><creator>Diaf, Mohamed ; Righi, Haroun ; Rached, Habib ; Rached, Djamel ; Beddiaf, Raouf</creator><creatorcontrib>Diaf, Mohamed ; Righi, Haroun ; Rached, Habib ; Rached, Djamel ; Beddiaf, Raouf</creatorcontrib><description>Using ab initio calculations, we studied the structural, mechanical, electronic and thermoelectric properties of the new double half-Heusler alloys, Ti
2
PdFeSb
2
and Ti
2
PdRuSb
2
. Our calculations predict stable non-magnetic semiconducting phases with indirect bandgaps of 0.9 eV for Ti
2
PdFeSb
2
and 0.7 eV for Ti
2
PdRuSb
2
. The calculated formation energies and elastic constants suggest that both alloys are thermodynamically as well as mechanically stable. A detailed thermoelectric response (
S
,
κ
e
, PF, ZT) of the alloys was investigated using semi-classical Boltzmann transport theory as implemented in BoltzTraP2 code. The lattice thermal conductivity
κ
L
was evaluated through the Slack model and shows a maximum value of 9.46Wm
−1
K
−1
for Ti
2
PdFeSb
2
and 7.22Wm
−1
K
−1
for Ti
2
PdFeSb
2
, at 900 K. The collected results suggest that both compounds would be potential candidates for thermoelectric applications.</description><identifier>ISSN: 0361-5235</identifier><identifier>EISSN: 1543-186X</identifier><identifier>DOI: 10.1007/s11664-023-10589-2</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Approximation ; Characterization and Evaluation of Materials ; Chemistry and Materials Science ; Crystal structure ; Elastic properties ; Electric properties ; Electronics and Microelectronics ; Energy ; Free energy ; Heat conductivity ; Heat of formation ; Heusler alloys ; Instrumentation ; Materials Science ; Optical and Electronic Materials ; Original Research Article ; Solid State Physics ; Thermal conductivity ; Thermoelectricity ; Transport theory</subject><ispartof>Journal of electronic materials, 2023-10, Vol.52 (10), p.6514-6529</ispartof><rights>The Minerals, Metals & Materials Society 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-15c05280ba45e097fbfe9db0e5400ea26e5e832745874505a05f8f0ad369e7b13</citedby><cites>FETCH-LOGICAL-c319t-15c05280ba45e097fbfe9db0e5400ea26e5e832745874505a05f8f0ad369e7b13</cites><orcidid>0000-0002-5138-162X ; 0000-0003-3867-576X ; 0000-0003-4686-5686 ; 0000-0002-4885-5580 ; 0000-0003-4149-6375</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11664-023-10589-2$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11664-023-10589-2$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Diaf, Mohamed</creatorcontrib><creatorcontrib>Righi, Haroun</creatorcontrib><creatorcontrib>Rached, Habib</creatorcontrib><creatorcontrib>Rached, Djamel</creatorcontrib><creatorcontrib>Beddiaf, Raouf</creatorcontrib><title>Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys</title><title>Journal of electronic materials</title><addtitle>J. Electron. Mater</addtitle><description>Using ab initio calculations, we studied the structural, mechanical, electronic and thermoelectric properties of the new double half-Heusler alloys, Ti
2
PdFeSb
2
and Ti
2
PdRuSb
2
. Our calculations predict stable non-magnetic semiconducting phases with indirect bandgaps of 0.9 eV for Ti
2
PdFeSb
2
and 0.7 eV for Ti
2
PdRuSb
2
. The calculated formation energies and elastic constants suggest that both alloys are thermodynamically as well as mechanically stable. A detailed thermoelectric response (
S
,
κ
e
, PF, ZT) of the alloys was investigated using semi-classical Boltzmann transport theory as implemented in BoltzTraP2 code. The lattice thermal conductivity
κ
L
was evaluated through the Slack model and shows a maximum value of 9.46Wm
−1
K
−1
for Ti
2
PdFeSb
2
and 7.22Wm
−1
K
−1
for Ti
2
PdFeSb
2
, at 900 K. The collected results suggest that both compounds would be potential candidates for thermoelectric applications.</description><subject>Approximation</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Crystal structure</subject><subject>Elastic properties</subject><subject>Electric properties</subject><subject>Electronics and Microelectronics</subject><subject>Energy</subject><subject>Free energy</subject><subject>Heat conductivity</subject><subject>Heat of formation</subject><subject>Heusler alloys</subject><subject>Instrumentation</subject><subject>Materials Science</subject><subject>Optical and Electronic Materials</subject><subject>Original Research Article</subject><subject>Solid State Physics</subject><subject>Thermal conductivity</subject><subject>Thermoelectricity</subject><subject>Transport theory</subject><issn>0361-5235</issn><issn>1543-186X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>8G5</sourceid><sourceid>BENPR</sourceid><sourceid>GUQSH</sourceid><sourceid>M2O</sourceid><recordid>eNp9kE1LAzEQhoMoWKt_wFPAix6ik2STzR5LtbZQsNgKXiTsx2zdst3UZPfQf-_WCt48DMMM7wc8hFxzuOcA8UPgXOuIgZCMgzIJEydkwFXUn0a_n5IBSM2ZElKdk4sQNgBcccMH5GOU0VlTtZWjy7Yr9tSVtP1EuvBuh76tMBw-q0osignevnZ3y0zQR9dlNdJpWpdsil2o0dMlbqvcNUWXt1WzpqO6dvtwSc7KtA549buH5G3ytBpP2fzleTYezVkuedIyrnJQwkCWRgohicusxKTIAFUEgKnQqNBIEUfK9AMqBVWaEtJC6gTjjMshuTnm7rz76jC0duM63_SVVhiVxJprE_UqcVTl3oXgsbQ7X21Tv7cc7AGjPWK0PUb7g9GK3iSPptCLmzX6v-h_XN_D23PB</recordid><startdate>20231001</startdate><enddate>20231001</enddate><creator>Diaf, Mohamed</creator><creator>Righi, Haroun</creator><creator>Rached, Habib</creator><creator>Rached, Djamel</creator><creator>Beddiaf, Raouf</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7XB</scope><scope>88I</scope><scope>8AF</scope><scope>8AO</scope><scope>8FE</scope><scope>8FG</scope><scope>8FK</scope><scope>8G5</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>GNUQQ</scope><scope>GUQSH</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>L6V</scope><scope>M2O</scope><scope>M2P</scope><scope>M7S</scope><scope>MBDVC</scope><scope>P5Z</scope><scope>P62</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PTHSS</scope><scope>Q9U</scope><scope>S0X</scope><orcidid>https://orcid.org/0000-0002-5138-162X</orcidid><orcidid>https://orcid.org/0000-0003-3867-576X</orcidid><orcidid>https://orcid.org/0000-0003-4686-5686</orcidid><orcidid>https://orcid.org/0000-0002-4885-5580</orcidid><orcidid>https://orcid.org/0000-0003-4149-6375</orcidid></search><sort><creationdate>20231001</creationdate><title>Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys</title><author>Diaf, Mohamed ; Righi, Haroun ; Rached, Habib ; Rached, Djamel ; Beddiaf, Raouf</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-15c05280ba45e097fbfe9db0e5400ea26e5e832745874505a05f8f0ad369e7b13</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Approximation</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry and Materials Science</topic><topic>Crystal structure</topic><topic>Elastic properties</topic><topic>Electric properties</topic><topic>Electronics and Microelectronics</topic><topic>Energy</topic><topic>Free energy</topic><topic>Heat conductivity</topic><topic>Heat of formation</topic><topic>Heusler alloys</topic><topic>Instrumentation</topic><topic>Materials Science</topic><topic>Optical and Electronic Materials</topic><topic>Original Research Article</topic><topic>Solid State Physics</topic><topic>Thermal conductivity</topic><topic>Thermoelectricity</topic><topic>Transport theory</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Diaf, Mohamed</creatorcontrib><creatorcontrib>Righi, Haroun</creatorcontrib><creatorcontrib>Rached, Habib</creatorcontrib><creatorcontrib>Rached, Djamel</creatorcontrib><creatorcontrib>Beddiaf, Raouf</creatorcontrib><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Science Database (Alumni Edition)</collection><collection>STEM Database</collection><collection>ProQuest Pharma Collection</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>Research Library (Alumni Edition)</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>ProQuest Central Student</collection><collection>Research Library Prep</collection><collection>SciTech Premium Collection</collection><collection>Materials Science Database</collection><collection>ProQuest Engineering Collection</collection><collection>Research Library</collection><collection>Science Database</collection><collection>Engineering Database</collection><collection>Research Library (Corporate)</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Materials Science Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>Engineering Collection</collection><collection>ProQuest Central Basic</collection><collection>SIRS Editorial</collection><jtitle>Journal of electronic materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Diaf, Mohamed</au><au>Righi, Haroun</au><au>Rached, Habib</au><au>Rached, Djamel</au><au>Beddiaf, Raouf</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys</atitle><jtitle>Journal of electronic materials</jtitle><stitle>J. Electron. Mater</stitle><date>2023-10-01</date><risdate>2023</risdate><volume>52</volume><issue>10</issue><spage>6514</spage><epage>6529</epage><pages>6514-6529</pages><issn>0361-5235</issn><eissn>1543-186X</eissn><abstract>Using ab initio calculations, we studied the structural, mechanical, electronic and thermoelectric properties of the new double half-Heusler alloys, Ti
2
PdFeSb
2
and Ti
2
PdRuSb
2
. Our calculations predict stable non-magnetic semiconducting phases with indirect bandgaps of 0.9 eV for Ti
2
PdFeSb
2
and 0.7 eV for Ti
2
PdRuSb
2
. The calculated formation energies and elastic constants suggest that both alloys are thermodynamically as well as mechanically stable. A detailed thermoelectric response (
S
,
κ
e
, PF, ZT) of the alloys was investigated using semi-classical Boltzmann transport theory as implemented in BoltzTraP2 code. The lattice thermal conductivity
κ
L
was evaluated through the Slack model and shows a maximum value of 9.46Wm
−1
K
−1
for Ti
2
PdFeSb
2
and 7.22Wm
−1
K
−1
for Ti
2
PdFeSb
2
, at 900 K. The collected results suggest that both compounds would be potential candidates for thermoelectric applications.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11664-023-10589-2</doi><tpages>16</tpages><orcidid>https://orcid.org/0000-0002-5138-162X</orcidid><orcidid>https://orcid.org/0000-0003-3867-576X</orcidid><orcidid>https://orcid.org/0000-0003-4686-5686</orcidid><orcidid>https://orcid.org/0000-0002-4885-5580</orcidid><orcidid>https://orcid.org/0000-0003-4149-6375</orcidid></addata></record> |
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| ispartof | Journal of electronic materials, 2023-10, Vol.52 (10), p.6514-6529 |
| issn | 0361-5235 1543-186X |
| language | eng |
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| source | SpringerLink Journals - AutoHoldings |
| subjects | Approximation Characterization and Evaluation of Materials Chemistry and Materials Science Crystal structure Elastic properties Electric properties Electronics and Microelectronics Energy Free energy Heat conductivity Heat of formation Heusler alloys Instrumentation Materials Science Optical and Electronic Materials Original Research Article Solid State Physics Thermal conductivity Thermoelectricity Transport theory |
| title | Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys |
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