FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4220867114> ?p ?o ?g. }

• W4220867114 endingPage "7804" @default.
• W4220867114 startingPage "7797" @default.
• W4220867114 abstract "Recently, extensive experimental and theoretical studies on two-dimensional materials have attracted enormous interest in exploring the properties of these materials by decorating their surfaces. In the present work, we present a detailed investigation of the structures, and electronic and magnetic properties of pristine, hydrogenated, and fluorinated BeO monolayers using the ab initio density functional theory approach. Structurally, the most stable adsorption sites are directly above the host Be atom for half-hydrogenation, above the middle of the Be-O bond for half-fluorination, and directly above the host Be atom and below the host O atom for full-hydrogenation and full-fluorination. Moreover, the electronic and magnetic properties of the BeO monolayer exhibit high sensitivity to chemical functionalization: half-hydrogenation induces nonmagnetic-magnetic transition and the reduction of the band gap reaches about 75%. Full-hydrogenation results in metallization of the BeO monolayer. Half-fluorination makes the BeO monolayer a 100% spin polarized material regardless of the adsorption site. However, depending on different adsorption sites, full-fluorination can produce either magnetically half-metallic or nonmagnetic semiconductor structures. These results demonstrate that the tunability of the electronic and magnetic properties of the BeO monolayer can be realized by chemical functionalization for future nano-electronic and spintronic device applications." @default.
• W4220867114 created "2022-04-03" @default.
• W4220867114 creator A5013002325 @default.
• W4220867114 creator A5017625964 @default.
• W4220867114 creator A5019500124 @default.
• W4220867114 creator A5027037913 @default.
• W4220867114 date "2022-01-01" @default.
• W4220867114 modified "2023-09-28" @default.
• W4220867114 title "First-principles calculations of the BeO monolayer with chemical functionalization" @default.
• W4220867114 cites W1965486997 @default.
• W4220867114 cites W1968074633 @default.
• W4220867114 cites W1981368803 @default.
• W4220867114 cites W1993635539 @default.
• W4220867114 cites W1998898903 @default.
• W4220867114 cites W2000997255 @default.
• W4220867114 cites W2021416379 @default.
• W4220867114 cites W2022085321 @default.
• W4220867114 cites W2040359913 @default.
• W4220867114 cites W2058122340 @default.
• W4220867114 cites W2064379655 @default.
• W4220867114 cites W2077194135 @default.
• W4220867114 cites W2077599050 @default.
• W4220867114 cites W2089582286 @default.
• W4220867114 cites W2095115274 @default.
• W4220867114 cites W2096747776 @default.
• W4220867114 cites W2123903529 @default.
• W4220867114 cites W2126421651 @default.
• W4220867114 cites W2273528962 @default.
• W4220867114 cites W2342121241 @default.
• W4220867114 cites W2472828292 @default.
• W4220867114 cites W2529949687 @default.
• W4220867114 cites W2752139218 @default.
• W4220867114 cites W2760411128 @default.
• W4220867114 cites W2765983790 @default.
• W4220867114 cites W2887523447 @default.
• W4220867114 cites W2908237234 @default.
• W4220867114 cites W2913430566 @default.
• W4220867114 cites W2984034085 @default.
• W4220867114 cites W2994728060 @default.
• W4220867114 cites W3084238167 @default.
• W4220867114 cites W3086314060 @default.
• W4220867114 cites W3099436967 @default.
• W4220867114 cites W3125041447 @default.
• W4220867114 cites W3153773553 @default.
• W4220867114 cites W3189767849 @default.
• W4220867114 doi "https://doi.org/10.1039/d1cp05640a" @default.
• W4220867114 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35297445" @default.
• W4220867114 hasPublicationYear "2022" @default.
• W4220867114 type Work @default.
• W4220867114 citedByCount "1" @default.
• W4220867114 countsByYear W42208671142023 @default.
• W4220867114 crossrefType "journal-article" @default.
• W4220867114 hasAuthorship W4220867114A5013002325 @default.
• W4220867114 hasAuthorship W4220867114A5017625964 @default.
• W4220867114 hasAuthorship W4220867114A5019500124 @default.
• W4220867114 hasAuthorship W4220867114A5027037913 @default.
• W4220867114 hasConcept C115537861 @default.
• W4220867114 hasConcept C121332964 @default.
• W4220867114 hasConcept C147597530 @default.
• W4220867114 hasConcept C147789679 @default.
• W4220867114 hasConcept C149635348 @default.
• W4220867114 hasConcept C150394285 @default.
• W4220867114 hasConcept C152365726 @default.
• W4220867114 hasConcept C159467904 @default.
• W4220867114 hasConcept C171250308 @default.
• W4220867114 hasConcept C178213299 @default.
• W4220867114 hasConcept C178790620 @default.
• W4220867114 hasConcept C185592680 @default.
• W4220867114 hasConcept C192562407 @default.
• W4220867114 hasConcept C207999682 @default.
• W4220867114 hasConcept C26873012 @default.
• W4220867114 hasConcept C41008148 @default.
• W4220867114 hasConcept C54553102 @default.
• W4220867114 hasConcept C58312451 @default.
• W4220867114 hasConcept C7070889 @default.
• W4220867114 hasConcept C82217956 @default.
• W4220867114 hasConcept C86025842 @default.
• W4220867114 hasConceptScore W4220867114C115537861 @default.
• W4220867114 hasConceptScore W4220867114C121332964 @default.
• W4220867114 hasConceptScore W4220867114C147597530 @default.
• W4220867114 hasConceptScore W4220867114C147789679 @default.
• W4220867114 hasConceptScore W4220867114C149635348 @default.
• W4220867114 hasConceptScore W4220867114C150394285 @default.
• W4220867114 hasConceptScore W4220867114C152365726 @default.
• W4220867114 hasConceptScore W4220867114C159467904 @default.
• W4220867114 hasConceptScore W4220867114C171250308 @default.
• W4220867114 hasConceptScore W4220867114C178213299 @default.
• W4220867114 hasConceptScore W4220867114C178790620 @default.
• W4220867114 hasConceptScore W4220867114C185592680 @default.
• W4220867114 hasConceptScore W4220867114C192562407 @default.
• W4220867114 hasConceptScore W4220867114C207999682 @default.
• W4220867114 hasConceptScore W4220867114C26873012 @default.
• W4220867114 hasConceptScore W4220867114C41008148 @default.
• W4220867114 hasConceptScore W4220867114C54553102 @default.
• W4220867114 hasConceptScore W4220867114C58312451 @default.
• W4220867114 hasConceptScore W4220867114C7070889 @default.
• W4220867114 hasConceptScore W4220867114C82217956 @default.
• W4220867114 hasConceptScore W4220867114C86025842 @default.

• next