Role of interlayer coupling for the power factor of CuSbS2 and CuSbSe2

dc.conference.dateJanuary 8-21 2017
dc.conference.locationKAUST
dc.conference.nameWinter Enrichment Program 2017 - Poster Competition
dc.contributor.authorAlsaleh, Najebah Mohammed Abdullah
dc.contributor.authorSingh, Nirpendra
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.date.accessioned2017-05-07T05:47:59Z
dc.date.available2017-05-07T05:47:59Z
dc.date.issued2017-01-08
dc.description.abstractThe electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterized by lower power factors. Therefore, interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2, even though it is weak.
dc.identifier.urihttp://hdl.handle.net/10754/623369
dc.titleRole of interlayer coupling for the power factor of CuSbS2 and CuSbSe2
dc.typePoster
display.details.left<span><h5>Type</h5>Poster<br><br><h5>Authors</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Alsaleh, Najebah Mohammed Abdullah,equals">Alsaleh, Najebah Mohammed Abdullah</a><br><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0001-8043-0403&spc.sf=dc.date.issued&spc.sd=DESC">Singh, Nirpendra</a> <a href="https://orcid.org/0000-0001-8043-0403" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0003-4179-7231&spc.sf=dc.date.issued&spc.sd=DESC">Schwingenschlögl, Udo</a> <a href="https://orcid.org/0000-0003-4179-7231" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><br><h5>KAUST Department</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Computational Physics and Materials Science (CPMS),equals">Computational Physics and Materials Science (CPMS)</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Material Science and Engineering Program,equals">Material Science and Engineering Program</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Physical Science and Engineering (PSE) Division,equals">Physical Science and Engineering (PSE) Division</a><br><br><h5>Date</h5>2017-01-08</span>
display.details.right<span><h5>Abstract</h5>The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterized by lower power factors. Therefore, interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2, even though it is weak.<br><br><h5>Conference/Event Name</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.conference=Winter Enrichment Program 2017 - Poster Competition,equals">Winter Enrichment Program 2017 - Poster Competition</a></span>
kaust.personAlsaleh, Najebah Mohammed Abdullah
kaust.personSingh, Nirpendra
kaust.personSchwingenschlögl, Udo
orcid.id0000-0003-4179-7231
orcid.id0000-0001-8043-0403
refterms.dateFOA2018-06-13T15:53:50Z
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