Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures
The emergence of new functionalities in transition metal oxides and their interfaces poses an important challenge. Many recent discoveries regarding the polar/nonpolar interface between perovskite oxides open new avenues for modern applications. SrTiO 3 /LaCrO 3 heterostructures are particularly int...
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| creator | Soli, I. Zemzemi, M. Agoubi, B. Khaldi, O. Khirouni, K. |
| description | The emergence of new functionalities in transition metal oxides and their interfaces poses an important challenge. Many recent discoveries regarding the polar/nonpolar interface between perovskite oxides open new avenues for modern applications. SrTiO
3
/LaCrO
3
heterostructures are particularly intriguing due to a polar discontinuity along the [001] direction, giving rise to two distinct and controllable interface structures, TiO
2
-LaO and SrO-CrO
2
, which exhibit new and promising electronic and thermoelectric transport properties. Through a combination of first-principles simulations based on density functional theory and the Boltzmann transport equation, we have calculate and discuss the structural, electronic, valence band offset, and thermoelectric properties of SrTiO
3
, LaCrO
3
, and SrTiO
3
/LaCrO
3
heterostructures. The temperature dependence of the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit is determined. Furthermore, we highlight the effect of the interface between the polar perovskite LaCrO
3
and the nonpolar SrTiO
3
(001) on the thermoelectric properties, wherein we observed a change in the metal–semiconductor transport behavior. These results constitute an important advancement in our understanding of the thermoelectric properties at polar/nonpolar perovskite oxide interfaces. |
| doi_str_mv | 10.1007/s11664-024-11374-5 |
| format | Article |
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3
/LaCrO
3
heterostructures are particularly intriguing due to a polar discontinuity along the [001] direction, giving rise to two distinct and controllable interface structures, TiO
2
-LaO and SrO-CrO
2
, which exhibit new and promising electronic and thermoelectric transport properties. Through a combination of first-principles simulations based on density functional theory and the Boltzmann transport equation, we have calculate and discuss the structural, electronic, valence band offset, and thermoelectric properties of SrTiO
3
, LaCrO
3
, and SrTiO
3
/LaCrO
3
heterostructures. The temperature dependence of the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit is determined. Furthermore, we highlight the effect of the interface between the polar perovskite LaCrO
3
and the nonpolar SrTiO
3
(001) on the thermoelectric properties, wherein we observed a change in the metal–semiconductor transport behavior. These results constitute an important advancement in our understanding of the thermoelectric properties at polar/nonpolar perovskite oxide interfaces.</description><identifier>ISSN: 0361-5235</identifier><identifier>EISSN: 1543-186X</identifier><identifier>DOI: 10.1007/s11664-024-11374-5</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Boltzmann transport equation ; Characterization and Evaluation of Materials ; Chemistry and Materials Science ; Controllability ; Density functional theory ; Electrical resistivity ; Electronics and Microelectronics ; Figure of merit ; First principles ; Heterostructures ; Instrumentation ; Interfaces ; Materials Science ; Optical and Electronic Materials ; Original Research Article ; Perovskites ; Seebeck effect ; Solid State Physics ; Strontium titanates ; Temperature dependence ; Thermal conductivity ; Thermoelectricity ; Titanium dioxide ; Transition metal oxides ; Transport phenomena ; Transport properties ; Valence band</subject><ispartof>Journal of electronic materials, 2024-11, Vol.53 (11), p.6736-6750</ispartof><rights>The Minerals, Metals & Materials Society 2024. 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><cites>FETCH-LOGICAL-c200t-17a4ed884ae83f06e345f15eb117107b13aa9106a809ea914212b437b27bbf6b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11664-024-11374-5$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11664-024-11374-5$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Soli, I.</creatorcontrib><creatorcontrib>Zemzemi, M.</creatorcontrib><creatorcontrib>Agoubi, B.</creatorcontrib><creatorcontrib>Khaldi, O.</creatorcontrib><creatorcontrib>Khirouni, K.</creatorcontrib><title>Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures</title><title>Journal of electronic materials</title><addtitle>J. Electron. Mater</addtitle><description>The emergence of new functionalities in transition metal oxides and their interfaces poses an important challenge. Many recent discoveries regarding the polar/nonpolar interface between perovskite oxides open new avenues for modern applications. SrTiO
3
/LaCrO
3
heterostructures are particularly intriguing due to a polar discontinuity along the [001] direction, giving rise to two distinct and controllable interface structures, TiO
2
-LaO and SrO-CrO
2
, which exhibit new and promising electronic and thermoelectric transport properties. Through a combination of first-principles simulations based on density functional theory and the Boltzmann transport equation, we have calculate and discuss the structural, electronic, valence band offset, and thermoelectric properties of SrTiO
3
, LaCrO
3
, and SrTiO
3
/LaCrO
3
heterostructures. The temperature dependence of the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit is determined. Furthermore, we highlight the effect of the interface between the polar perovskite LaCrO
3
and the nonpolar SrTiO
3
(001) on the thermoelectric properties, wherein we observed a change in the metal–semiconductor transport behavior. These results constitute an important advancement in our understanding of the thermoelectric properties at polar/nonpolar perovskite oxide interfaces.</description><subject>Boltzmann transport equation</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Controllability</subject><subject>Density functional theory</subject><subject>Electrical resistivity</subject><subject>Electronics and Microelectronics</subject><subject>Figure of merit</subject><subject>First principles</subject><subject>Heterostructures</subject><subject>Instrumentation</subject><subject>Interfaces</subject><subject>Materials Science</subject><subject>Optical and Electronic Materials</subject><subject>Original Research Article</subject><subject>Perovskites</subject><subject>Seebeck effect</subject><subject>Solid State Physics</subject><subject>Strontium titanates</subject><subject>Temperature dependence</subject><subject>Thermal conductivity</subject><subject>Thermoelectricity</subject><subject>Titanium dioxide</subject><subject>Transition metal oxides</subject><subject>Transport phenomena</subject><subject>Transport properties</subject><subject>Valence band</subject><issn>0361-5235</issn><issn>1543-186X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp9kD1PwzAQhi0EEqXwB5gssTbUFzsfHaECilRUJApis5z0UlKlcTg7Azs_nKRBYmO6G5731d3D2CWIaxAimTqAOFaBCFUAIBMVREdsBJGSAaTx-zEbCRlDEIUyOmVnzu2EgAhSGLHvud03rTe-tLWp-JPdYFXWW24Lfldh7snWZT7hb6bCOkd-a-oNXxWFQz_h_b7-QNpbPKBlztdkatdY8vyZbIPkS3R91wuty5WcLs2cVpIv0CNZ56nNfUvoztlJYSqHF79zzF7v79bzRbBcPTzOb5ZBHgrhA0iMwk2aKoOpLESMUkUFRJgBJCCSDKQxMxCxScUMu02FEGZKJlmYZFkRZ3LMrobehuxni87rnW2p-9tpCV1JmMo06qhwoPLuRkdY6IbKvaEvDUL3tvVgW3e29cG27kNyCLkOrrdIf9X_pH4An4qDUw</recordid><startdate>20241101</startdate><enddate>20241101</enddate><creator>Soli, I.</creator><creator>Zemzemi, M.</creator><creator>Agoubi, B.</creator><creator>Khaldi, O.</creator><creator>Khirouni, K.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20241101</creationdate><title>Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures</title><author>Soli, I. ; Zemzemi, M. ; Agoubi, B. ; Khaldi, O. ; Khirouni, K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c200t-17a4ed884ae83f06e345f15eb117107b13aa9106a809ea914212b437b27bbf6b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Boltzmann transport equation</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry and Materials Science</topic><topic>Controllability</topic><topic>Density functional theory</topic><topic>Electrical resistivity</topic><topic>Electronics and Microelectronics</topic><topic>Figure of merit</topic><topic>First principles</topic><topic>Heterostructures</topic><topic>Instrumentation</topic><topic>Interfaces</topic><topic>Materials Science</topic><topic>Optical and Electronic Materials</topic><topic>Original Research Article</topic><topic>Perovskites</topic><topic>Seebeck effect</topic><topic>Solid State Physics</topic><topic>Strontium titanates</topic><topic>Temperature dependence</topic><topic>Thermal conductivity</topic><topic>Thermoelectricity</topic><topic>Titanium dioxide</topic><topic>Transition metal oxides</topic><topic>Transport phenomena</topic><topic>Transport properties</topic><topic>Valence band</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Soli, I.</creatorcontrib><creatorcontrib>Zemzemi, M.</creatorcontrib><creatorcontrib>Agoubi, B.</creatorcontrib><creatorcontrib>Khaldi, O.</creatorcontrib><creatorcontrib>Khirouni, K.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of electronic materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Soli, I.</au><au>Zemzemi, M.</au><au>Agoubi, B.</au><au>Khaldi, O.</au><au>Khirouni, K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures</atitle><jtitle>Journal of electronic materials</jtitle><stitle>J. Electron. Mater</stitle><date>2024-11-01</date><risdate>2024</risdate><volume>53</volume><issue>11</issue><spage>6736</spage><epage>6750</epage><pages>6736-6750</pages><issn>0361-5235</issn><eissn>1543-186X</eissn><abstract>The emergence of new functionalities in transition metal oxides and their interfaces poses an important challenge. Many recent discoveries regarding the polar/nonpolar interface between perovskite oxides open new avenues for modern applications. SrTiO
3
/LaCrO
3
heterostructures are particularly intriguing due to a polar discontinuity along the [001] direction, giving rise to two distinct and controllable interface structures, TiO
2
-LaO and SrO-CrO
2
, which exhibit new and promising electronic and thermoelectric transport properties. Through a combination of first-principles simulations based on density functional theory and the Boltzmann transport equation, we have calculate and discuss the structural, electronic, valence band offset, and thermoelectric properties of SrTiO
3
, LaCrO
3
, and SrTiO
3
/LaCrO
3
heterostructures. The temperature dependence of the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit is determined. Furthermore, we highlight the effect of the interface between the polar perovskite LaCrO
3
and the nonpolar SrTiO
3
(001) on the thermoelectric properties, wherein we observed a change in the metal–semiconductor transport behavior. These results constitute an important advancement in our understanding of the thermoelectric properties at polar/nonpolar perovskite oxide interfaces.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11664-024-11374-5</doi><tpages>15</tpages></addata></record> |
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| ispartof | Journal of electronic materials, 2024-11, Vol.53 (11), p.6736-6750 |
| issn | 0361-5235 1543-186X |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Boltzmann transport equation Characterization and Evaluation of Materials Chemistry and Materials Science Controllability Density functional theory Electrical resistivity Electronics and Microelectronics Figure of merit First principles Heterostructures Instrumentation Interfaces Materials Science Optical and Electronic Materials Original Research Article Perovskites Seebeck effect Solid State Physics Strontium titanates Temperature dependence Thermal conductivity Thermoelectricity Titanium dioxide Transition metal oxides Transport phenomena Transport properties Valence band |
| title | Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures |
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