Matches in SemOpenAlex for { <https://semopenalex.org/work/W4383875806> ?p ?o ?g. }
Showing items 1 to 74 of
74
with 100 items per page.
- W4383875806 abstract "The conventional first-principles density-functional theory (DFT) predicts a negative bandgap of the thermoelectric semiconductor Bi 2 O 2 Te, which needs to be corrected. To enable a higher-level precise calculation, in this report, we include the self-consistent on-site [Formula: see text] and inter-site [Formula: see text] interactions in our studies, the so-called [Formula: see text] method, and demonstrate that it significantly improves the description of excited states of Bi 2 O 2 Te. The on-site interactions of Te-p and O-p play an essential role and substantially improve the band gap of Bi 2 O 2 Te. Inter-site interaction between Bi-s, Bi-p, and O-p within the [Bi 2 O 2 ] layer and between the intercalated Te layer and the [Bi 2 O 2 ] layer further increases the band gap. Thermoelectric coefficient calculations show a significant Seebeck coefficient and the power factor in p-type doping, which originates from the intercalated Te layer." @default.
- W4383875806 created "2023-07-12" @default.
- W4383875806 creator A5036812407 @default.
- W4383875806 creator A5049400638 @default.
- W4383875806 date "2023-08-10" @default.
- W4383875806 modified "2023-09-25" @default.
- W4383875806 title "Improve description of electronic structure of layer material Bi2O2Te: A DFT+<i>U</i>+<i>V</i> calculation" @default.
- W4383875806 doi "https://doi.org/10.1142/s2047684123500343" @default.
- W4383875806 hasPublicationYear "2023" @default.
- W4383875806 type Work @default.
- W4383875806 citedByCount "0" @default.
- W4383875806 crossrefType "journal-article" @default.
- W4383875806 hasAuthorship W4383875806A5036812407 @default.
- W4383875806 hasAuthorship W4383875806A5049400638 @default.
- W4383875806 hasConcept C108225325 @default.
- W4383875806 hasConcept C112625512 @default.
- W4383875806 hasConcept C121332964 @default.
- W4383875806 hasConcept C125469278 @default.
- W4383875806 hasConcept C152365726 @default.
- W4383875806 hasConcept C171250308 @default.
- W4383875806 hasConcept C181500209 @default.
- W4383875806 hasConcept C181966813 @default.
- W4383875806 hasConcept C184779094 @default.
- W4383875806 hasConcept C18903297 @default.
- W4383875806 hasConcept C192562407 @default.
- W4383875806 hasConcept C207365445 @default.
- W4383875806 hasConcept C26873012 @default.
- W4383875806 hasConcept C2777299769 @default.
- W4383875806 hasConcept C2779227376 @default.
- W4383875806 hasConcept C49040817 @default.
- W4383875806 hasConcept C57863236 @default.
- W4383875806 hasConcept C62520636 @default.
- W4383875806 hasConcept C63024428 @default.
- W4383875806 hasConcept C86025842 @default.
- W4383875806 hasConcept C86803240 @default.
- W4383875806 hasConcept C97355855 @default.
- W4383875806 hasConceptScore W4383875806C108225325 @default.
- W4383875806 hasConceptScore W4383875806C112625512 @default.
- W4383875806 hasConceptScore W4383875806C121332964 @default.
- W4383875806 hasConceptScore W4383875806C125469278 @default.
- W4383875806 hasConceptScore W4383875806C152365726 @default.
- W4383875806 hasConceptScore W4383875806C171250308 @default.
- W4383875806 hasConceptScore W4383875806C181500209 @default.
- W4383875806 hasConceptScore W4383875806C181966813 @default.
- W4383875806 hasConceptScore W4383875806C184779094 @default.
- W4383875806 hasConceptScore W4383875806C18903297 @default.
- W4383875806 hasConceptScore W4383875806C192562407 @default.
- W4383875806 hasConceptScore W4383875806C207365445 @default.
- W4383875806 hasConceptScore W4383875806C26873012 @default.
- W4383875806 hasConceptScore W4383875806C2777299769 @default.
- W4383875806 hasConceptScore W4383875806C2779227376 @default.
- W4383875806 hasConceptScore W4383875806C49040817 @default.
- W4383875806 hasConceptScore W4383875806C57863236 @default.
- W4383875806 hasConceptScore W4383875806C62520636 @default.
- W4383875806 hasConceptScore W4383875806C63024428 @default.
- W4383875806 hasConceptScore W4383875806C86025842 @default.
- W4383875806 hasConceptScore W4383875806C86803240 @default.
- W4383875806 hasConceptScore W4383875806C97355855 @default.
- W4383875806 hasLocation W43838758061 @default.
- W4383875806 hasOpenAccess W4383875806 @default.
- W4383875806 hasPrimaryLocation W43838758061 @default.
- W4383875806 hasRelatedWork W2139121501 @default.
- W4383875806 hasRelatedWork W2162306490 @default.
- W4383875806 hasRelatedWork W2348366171 @default.
- W4383875806 hasRelatedWork W2388283758 @default.
- W4383875806 hasRelatedWork W2603762859 @default.
- W4383875806 hasRelatedWork W2894131453 @default.
- W4383875806 hasRelatedWork W3086979778 @default.
- W4383875806 hasRelatedWork W3152664369 @default.
- W4383875806 hasRelatedWork W4312093341 @default.
- W4383875806 hasRelatedWork W4375948007 @default.
- W4383875806 isParatext "false" @default.
- W4383875806 isRetracted "false" @default.
- W4383875806 workType "article" @default.