Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation

Sohail Ahmad, Pere Miró, Martha Audiffred, Thomas Heine

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


The deposition, intercalation and co-intercalation of heavy alkali metals and light halogens atoms in graphene mono- and bilayers have been studied using first principles density-functional calculations. Both the deposition and the intercalation of alkali metals gives rise to n-type doping due to the formation of M+-C- pairs. The co-intercalation of a 1:1 ratio of alkali metals and halogens derives into the formation of ionic pairs among the intercalated species, unaltering the electronic structure of the layered material.

Original languageEnglish
Pages (from-to)22-27
Number of pages6
JournalSolid State Communications
Publication statusPublished - 2018 Apr

Bibliographical note

Funding Information:
Prof. Sohail Ahmad would like to thank Prof. Thomas Heine for an opportunity to visit his group at Jacobs University, Bremen, Germany where all these calculations have been performed. Financial support from DFG (HE 3543/26-1 ) for this visit is gratefully acknowledged.

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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