Direkt zum Inhalt

Wehling, Tim O. ; Grundkötter-Stock, Bernhard ; Aradi, B. ; Frauenheim, Th. ; Niehaus, Thomas A.

Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene

Artikel

Wehling, Tim O. , Grundkötter-Stock, Bernhard, Aradi, B., Frauenheim, Th. und Niehaus, Thomas A. (2014) Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene. Physical Review B (PRB) 90, 085422.

DOI zum Zitieren dieses Dokuments: 10.5283/epub.30705


Zusammenfassung

We show that charge doping can induce transitions between three distinct adsorbate phases in hydrogenated and fluorinated graphene. By combining ab initio, approximate density functional theory and tight-binding calculations we identify a transition from islands of C8H2 and C8F2 to random adsorbate distributions around a doping level of +/- 0.05 e/C atom. Furthermore, in situations with random ...

We show that charge doping can induce transitions between three distinct adsorbate phases in hydrogenated and fluorinated graphene. By combining ab initio, approximate density functional theory and tight-binding calculations we identify a transition from islands of C8H2 and C8F2 to random adsorbate distributions around a doping level of +/- 0.05 e/C atom. Furthermore, in situations with random adsorbate coverage, charge doping is shown to trigger a sublattice ordering transition when the doping level exceeds the adsorbate concentration. Rehybridization and lattice distortion energies make graphene, which is covalently functionalized from one side only, most susceptible to these two kinds of phase transitions. The energy gains associated with the clustering and ordering transitions can exceed room temperature thermal energies.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review B (PRB)
VerlagAMER PHYSICAL SOC
Open Access ArtSHERPA/RoMEO
Ort der VeröffentlichungCOLLEGE PK
Band90
Seitenbereich085422
Datum20 August 2014
Veröffentlichungsdatum29 Aug 2014 14:03
InstitutionenPhysik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Thomas Niehaus
Identifikationsnummer
WertTyp
10.1103/PhysRevB.90.085422DOI
Stichwörter / KeywordsSIMULATIONS; ADATOMS; DENSITY;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-307054
Dokumenten-ID30705

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