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

URN to cite this document:: urn:nbn:de:bvb:355-epub-307054
DOI to cite this document:: 10.5283/epub.30705

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

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Date of publication of this fulltext: 29 Aug 2014 14:03

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Abstract

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 ...