FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2038065512> ?p ?o ?g. }

• W2038065512 endingPage "190" @default.
• W2038065512 startingPage "183" @default.
• W2038065512 abstract "The electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts have been calculated with and without Bi 5d states using the experimental lattice parameters, via the plane-wave pseudopotential method based on density functional theory (DFT). BiOF exhibits a direct band gap of 3.22 or 3.12 eV corresponding to the adoption of Bi 5d states or not. The indirect band gaps of BiOCl, BiOBr, and BiOI are 2.80, 2.36, and 1.75 eV, respectively, if calculated with Bi 5d states, whereas the absence of Bi 5d states reduces them to 2.59, 2.13, and 1.53 eV successively. The calculated gap characteristics and the falling trend of gap width with the increasing X atomic number agree with the experimental results, despite the common DFT underestimation of gap values. The shapes of valence-band tops and conduction-band bottoms are almost independent of the involvement of Bi 5d states. The indirect characteristic becomes more remarkable, and the conduction-band bottom flattens in the sequence of BiOCl, BiOBr, and BiOI. Both O 2p and X np (n = 2, 3, 4, and 5 for X = F, Cl, Br, and I, respectively) states dominate the valence bands, whereas Bi 6p states contribute the most to the conduction bands. With the growing X atomic number, the localized X np states shift closer toward the valence-band tops, and the valence and conduction bandwidths evolve in opposite trends. Atomic and bond populations have also been explored to elucidate the atomic interactions, along with the spatial distribution of orbital density." @default.
• W2038065512 created "2016-06-24" @default.
• W2038065512 creator A5013030137 @default.
• W2038065512 creator A5075558970 @default.
• W2038065512 date "2008-06-19" @default.
• W2038065512 modified "2023-10-01" @default.
• W2038065512 title "DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5<i>d</i>states" @default.
• W2038065512 cites W1650728208 @default.
• W2038065512 cites W1975725806 @default.
• W2038065512 cites W1981368803 @default.
• W2038065512 cites W1987165589 @default.
• W2038065512 cites W1989614262 @default.
• W2038065512 cites W2008319486 @default.
• W2038065512 cites W2060549295 @default.
• W2038065512 cites W2082319765 @default.
• W2038065512 cites W2091775405 @default.
• W2038065512 cites W2095570804 @default.
• W2038065512 cites W2106871984 @default.
• W2038065512 cites W2130719254 @default.
• W2038065512 cites W2137049119 @default.
• W2038065512 cites W2166244948 @default.
• W2038065512 cites W4240399320 @default.
• W2038065512 doi "https://doi.org/10.1002/jcc.21055" @default.
• W2038065512 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18566979" @default.
• W2038065512 hasPublicationYear "2008" @default.
• W2038065512 type Work @default.
• W2038065512 sameAs 2038065512 @default.
• W2038065512 citedByCount "148" @default.
• W2038065512 countsByYear W20380655122012 @default.
• W2038065512 countsByYear W20380655122013 @default.
• W2038065512 countsByYear W20380655122014 @default.
• W2038065512 countsByYear W20380655122015 @default.
• W2038065512 countsByYear W20380655122016 @default.
• W2038065512 countsByYear W20380655122017 @default.
• W2038065512 countsByYear W20380655122018 @default.
• W2038065512 countsByYear W20380655122019 @default.
• W2038065512 countsByYear W20380655122020 @default.
• W2038065512 countsByYear W20380655122021 @default.
• W2038065512 countsByYear W20380655122022 @default.
• W2038065512 countsByYear W20380655122023 @default.
• W2038065512 crossrefType "journal-article" @default.
• W2038065512 hasAuthorship W2038065512A5013030137 @default.
• W2038065512 hasAuthorship W2038065512A5075558970 @default.
• W2038065512 hasConcept C121332964 @default.
• W2038065512 hasConcept C132378524 @default.
• W2038065512 hasConcept C147120987 @default.
• W2038065512 hasConcept C147597530 @default.
• W2038065512 hasConcept C152365726 @default.
• W2038065512 hasConcept C168900304 @default.
• W2038065512 hasConcept C177909632 @default.
• W2038065512 hasConcept C178790620 @default.
• W2038065512 hasConcept C181966813 @default.
• W2038065512 hasConcept C184779094 @default.
• W2038065512 hasConcept C185592680 @default.
• W2038065512 hasConcept C192562407 @default.
• W2038065512 hasConcept C193154288 @default.
• W2038065512 hasConcept C26873012 @default.
• W2038065512 hasConcept C27067764 @default.
• W2038065512 hasConcept C41999313 @default.
• W2038065512 hasConcept C62520636 @default.
• W2038065512 hasConcept C86025842 @default.
• W2038065512 hasConceptScore W2038065512C121332964 @default.
• W2038065512 hasConceptScore W2038065512C132378524 @default.
• W2038065512 hasConceptScore W2038065512C147120987 @default.
• W2038065512 hasConceptScore W2038065512C147597530 @default.
• W2038065512 hasConceptScore W2038065512C152365726 @default.
• W2038065512 hasConceptScore W2038065512C168900304 @default.
• W2038065512 hasConceptScore W2038065512C177909632 @default.
• W2038065512 hasConceptScore W2038065512C178790620 @default.
• W2038065512 hasConceptScore W2038065512C181966813 @default.
• W2038065512 hasConceptScore W2038065512C184779094 @default.
• W2038065512 hasConceptScore W2038065512C185592680 @default.
• W2038065512 hasConceptScore W2038065512C192562407 @default.
• W2038065512 hasConceptScore W2038065512C193154288 @default.
• W2038065512 hasConceptScore W2038065512C26873012 @default.
• W2038065512 hasConceptScore W2038065512C27067764 @default.
• W2038065512 hasConceptScore W2038065512C41999313 @default.
• W2038065512 hasConceptScore W2038065512C62520636 @default.
• W2038065512 hasConceptScore W2038065512C86025842 @default.
• W2038065512 hasIssue "2" @default.
• W2038065512 hasLocation W20380655121 @default.
• W2038065512 hasLocation W20380655122 @default.
• W2038065512 hasOpenAccess W2038065512 @default.
• W2038065512 hasPrimaryLocation W20380655121 @default.
• W2038065512 hasRelatedWork W1574682848 @default.
• W2038065512 hasRelatedWork W1966679603 @default.
• W2038065512 hasRelatedWork W1967584621 @default.
• W2038065512 hasRelatedWork W1971675260 @default.
• W2038065512 hasRelatedWork W1980802621 @default.
• W2038065512 hasRelatedWork W2000504115 @default.
• W2038065512 hasRelatedWork W2064267945 @default.
• W2038065512 hasRelatedWork W2092185792 @default.
• W2038065512 hasRelatedWork W2204559657 @default.
• W2038065512 hasRelatedWork W2360521288 @default.
• W2038065512 hasVolume "30" @default.
• W2038065512 isParatext "false" @default.
• W2038065512 isRetracted "false" @default.
• W2038065512 magId "2038065512" @default.

• next