Theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 8, 085433- p.Article in journal (Refereed) Published
We propose a different class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in several cases, large band gaps can be found to open up whereas in other cases, a semimetallic behavior is found. Formation energies indicate that under ambient conditions, sp(3) and mixed sp(2)/sp(3) systems will form. The results presented allow us to propose that by careful tuning of the relative concentration of the adsorbed atoms, it should be possible to tune the band gap of graphXene to take any value between 0 and 6.4 eV.
Place, publisher, year, edition, pages
2010. Vol. 81, no 8, 085433- p.
IdentifiersURN: urn:nbn:se:uu:diva-137126DOI: 10.1103/PhysRevB.81.085433ISI: 000275053300131OAI: oai:DiVA.org:uu-137126DiVA: diva2:377895