Matches in SemOpenAlex for { <https://semopenalex.org/work/W2912290661> ?p ?o ?g. }
- W2912290661 endingPage "e00374" @default.
- W2912290661 startingPage "e00374" @default.
- W2912290661 abstract "We have studied electronic, phonon transport and thermoelectric properties of Cs2InAgCl6 using first-principles calculations. The PBE functional severely underestimates the bandgap and calculated value for fully relaxed Cs2InAgCl6 is 1.01 eV. Our calculated direct bandgap using TB-mBJ potential of partially relaxed Cs2InAgCl6 is 3.3 eV which agree with the measured value 3.3 eV whereas it is 2.53 eV for fully relaxed Cs2InAgCl6 and underestimates the experimental value by 23.3%. The In-5s and Ag-4d mainly formulate the direct bandgap. We have found that the lattice thermal conductivity (κl) is quite low (0.2 Wm−1K−1) in Cs2InAgCl6. The quite low phonon group velocity in the large weighted phase space and high anharmonicity (large phonon scattering) are responsible for low κl value. This halide possesses high Seebeck coefficient (∼900 μV/K at 700 K) because of its large bandgap. The maximum ZT value obtained at 700 K is ∼0.94. Therefore, we predict that Cs2InAgCl6 is a promising material for thermoelectric device applications." @default.
- W2912290661 created "2019-02-21" @default.
- W2912290661 creator A5015044637 @default.
- W2912290661 creator A5039530246 @default.
- W2912290661 date "2019-06-01" @default.
- W2912290661 modified "2023-10-08" @default.
- W2912290661 title "Electronic, phonon transport and thermoelectric properties of Cs2InAgCl6 from first-principles study" @default.
- W2912290661 cites W1026348989 @default.
- W2912290661 cites W1461852638 @default.
- W2912290661 cites W1678620623 @default.
- W2912290661 cites W1754932684 @default.
- W2912290661 cites W1974854882 @default.
- W2912290661 cites W1976312001 @default.
- W2912290661 cites W1981368803 @default.
- W2912290661 cites W1984003326 @default.
- W2912290661 cites W1999787597 @default.
- W2912290661 cites W2004318959 @default.
- W2912290661 cites W2016168218 @default.
- W2912290661 cites W2017805851 @default.
- W2912290661 cites W2058849736 @default.
- W2912290661 cites W2067983335 @default.
- W2912290661 cites W2078019609 @default.
- W2912290661 cites W2081870935 @default.
- W2912290661 cites W2085999545 @default.
- W2912290661 cites W2120145199 @default.
- W2912290661 cites W2135687377 @default.
- W2912290661 cites W2147699377 @default.
- W2912290661 cites W2160391726 @default.
- W2912290661 cites W2257548062 @default.
- W2912290661 cites W2265691491 @default.
- W2912290661 cites W2299559653 @default.
- W2912290661 cites W2301129450 @default.
- W2912290661 cites W2321206690 @default.
- W2912290661 cites W2337643623 @default.
- W2912290661 cites W2465028229 @default.
- W2912290661 cites W2526150553 @default.
- W2912290661 cites W2556028206 @default.
- W2912290661 cites W2564407156 @default.
- W2912290661 cites W2606374948 @default.
- W2912290661 cites W2626395824 @default.
- W2912290661 cites W2761508520 @default.
- W2912290661 cites W2767197417 @default.
- W2912290661 cites W2770760280 @default.
- W2912290661 cites W2791025142 @default.
- W2912290661 doi "https://doi.org/10.1016/j.cocom.2019.e00374" @default.
- W2912290661 hasPublicationYear "2019" @default.
- W2912290661 type Work @default.
- W2912290661 sameAs 2912290661 @default.
- W2912290661 citedByCount "30" @default.
- W2912290661 countsByYear W29122906612020 @default.
- W2912290661 countsByYear W29122906612021 @default.
- W2912290661 countsByYear W29122906612022 @default.
- W2912290661 countsByYear W29122906612023 @default.
- W2912290661 crossrefType "journal-article" @default.
- W2912290661 hasAuthorship W2912290661A5015044637 @default.
- W2912290661 hasAuthorship W2912290661A5039530246 @default.
- W2912290661 hasBestOaLocation W29122906612 @default.
- W2912290661 hasConcept C112625512 @default.
- W2912290661 hasConcept C121332964 @default.
- W2912290661 hasConcept C147724859 @default.
- W2912290661 hasConcept C159985019 @default.
- W2912290661 hasConcept C181966813 @default.
- W2912290661 hasConcept C192562407 @default.
- W2912290661 hasConcept C193154288 @default.
- W2912290661 hasConcept C207365445 @default.
- W2912290661 hasConcept C24169881 @default.
- W2912290661 hasConcept C26873012 @default.
- W2912290661 hasConcept C63024428 @default.
- W2912290661 hasConcept C65053842 @default.
- W2912290661 hasConcept C97346530 @default.
- W2912290661 hasConcept C97355855 @default.
- W2912290661 hasConceptScore W2912290661C112625512 @default.
- W2912290661 hasConceptScore W2912290661C121332964 @default.
- W2912290661 hasConceptScore W2912290661C147724859 @default.
- W2912290661 hasConceptScore W2912290661C159985019 @default.
- W2912290661 hasConceptScore W2912290661C181966813 @default.
- W2912290661 hasConceptScore W2912290661C192562407 @default.
- W2912290661 hasConceptScore W2912290661C193154288 @default.
- W2912290661 hasConceptScore W2912290661C207365445 @default.
- W2912290661 hasConceptScore W2912290661C24169881 @default.
- W2912290661 hasConceptScore W2912290661C26873012 @default.
- W2912290661 hasConceptScore W2912290661C63024428 @default.
- W2912290661 hasConceptScore W2912290661C65053842 @default.
- W2912290661 hasConceptScore W2912290661C97346530 @default.
- W2912290661 hasConceptScore W2912290661C97355855 @default.
- W2912290661 hasLocation W29122906611 @default.
- W2912290661 hasLocation W29122906612 @default.
- W2912290661 hasLocation W29122906613 @default.
- W2912290661 hasOpenAccess W2912290661 @default.
- W2912290661 hasPrimaryLocation W29122906611 @default.
- W2912290661 hasRelatedWork W1532356289 @default.
- W2912290661 hasRelatedWork W2027463546 @default.
- W2912290661 hasRelatedWork W2080573930 @default.
- W2912290661 hasRelatedWork W2128275150 @default.
- W2912290661 hasRelatedWork W2236034050 @default.
- W2912290661 hasRelatedWork W2490922261 @default.
- W2912290661 hasRelatedWork W2573590587 @default.
- W2912290661 hasRelatedWork W276932129 @default.