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dc.contributor.authorBerland, Kristian
dc.contributor.authorLøvvik, Ole Martin
dc.contributor.authorTranås, Rasmus André
dc.date.accessioned2022-04-05T11:13:32Z
dc.date.available2022-04-05T11:13:32Z
dc.date.created2021-09-15T09:04:34Z
dc.date.issued2021
dc.identifier.citationApplied Physics Letters. 2021, 119 (8), .en_US
dc.identifier.issn0003-6951
dc.identifier.urihttps://hdl.handle.net/11250/2989915
dc.description.abstractA finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of compounds may be incorrectly predicted metallic. In a more accurate treatment, such materials may instead appear as low band gap materials and could have good thermoelectric properties if suitable doping is feasible. To explore this possibility, we performed hybrid functional calculations on 1093 cubic materials listed in the MATERIALS PROJECT database with four atoms in the primitive unit cell, spin-neutral ground state, and a formation energy within 0.3 eV of the convex hull. Out of these materials, we identified eight compounds for which a finite band gap emerges. Evaluating electronic and thermal transport properties of these compounds, we found the compositions MgSc2Hg and Li2CaSi to exhibit promising thermoelectric properties. These findings underline the potential of reassessing band gaps and band structures of compounds to identify additional potential thermoelectric materials.en_US
dc.language.isoengen_US
dc.publisherAIP Publishing LLCen_US
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/deed.no*
dc.titleDiscarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional levelen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.rights.holderThis article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Kristian Berland, Ole Martin Løvvik, and Rasmus Tranås , "Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level", Appl. Phys. Lett. 119, 081902 (2021) https://doi.org/10.1063/5.0058685 and may be found at https://aip.scitation.org/doi/10.1063/5.0058685en_US
dc.source.pagenumber6en_US
dc.source.volume119en_US
dc.source.journalApplied Physics Lettersen_US
dc.source.issue8en_US
dc.identifier.doi10.1063/5.0058685
dc.identifier.cristin1934385
dc.relation.projectNorges forskningsråd: 314778en_US
dc.source.articlenumber081902en_US
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode2


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Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal
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