Please use this identifier to cite or link to this item: http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/6803
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dc.contributor.authorHASHIM, MOHAMEDen_US
dc.contributor.authorGHOSH, PRASENJITen_US
dc.date.accessioned2022-05-06T05:43:34Z
dc.date.available2022-05-06T05:43:34Z
dc.date.issued2022-02en_US
dc.identifier.citationSolid State Communications, 342, 114592.en_US
dc.identifier.issn0038-1098en_US
dc.identifier.issn1879-2766en_US
dc.identifier.urihttps://doi.org/10.1016/j.ssc.2021.114592en_US
dc.identifier.urihttp://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/6803
dc.description.abstractThermoelectric materials are useful for conversion of waste heat to electrical energy. Doping effects on electronic structure and transport properties of the orthorhombic and tetragonal phases of BaCuS has been studied using a combination of density functional theory and semi-classical Boltzmann transport theory. Al, Ga, In and Tl from Group 13 and Sb and As from Group 15 were used as a dopant. Amongst the dopants considered in this study the Group 13 elements introduce resonant states at the bottom of the conduction band of the orthorhombic phase. From the transport property calculations we predict Ga to be the most effective dopant that results in the largest enhancement of the Seebeck coefficient and power factor. However, taking into account the electronic contribution to thermal conductivity, we observe that Tl doping results in best value of electronic .en_US
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.subjectElectrical-propertiesen_US
dc.subjectPhysical-propertiesen_US
dc.subjectPerformanceen_US
dc.subjectPotassiumen_US
dc.subjectFigureen_US
dc.subjectMeriten_US
dc.subject2022-APR-WEEK4en_US
dc.subjectTOC-MAY2022en_US
dc.subject2022en_US
dc.titleIdentifying resonant dopants in BaCu2S2 for thermoelectric applications: A density functional theory based studyen_US
dc.typeArticleen_US
dc.contributor.departmentDept. of Physicsen_US
dc.identifier.sourcetitleSolid State Communicationsen_US
dc.publication.originofpublisherForeignen_US
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