We are working with experimental and theoretical groups based at National Physical Laboratory to find an effective method to chemically control band gap tuning in graphene. Our work is also to be expanded onto other 2D materials.
Graphene exhibits a rising research interest over the last decade due to its unique properties and various possible applications. Possible applications range from optical sensing and drug delivery up to electronic devices. Its monolayer thickness, ultrahigh charge carrier mobility and the possibility to deposit it as a planar layer (in contrast to carbon nanotubes) lead to an interest to use it as a main substrate in MOSFET and CMOS technologies. As graphene is a zero band gap semiconductor, various approaches to open a band gap for electronic applications have been made over the last decade. In this work, the opening of a band gap by covalent functionalisation of graphene sheets with halogenated carbenes is examined using density functional theory as implemented in the Quantum Espresso program . Furthermore, the effect of graphene- rippling is studied. A model for effective band gap tuning by means of thermodynamic control of rippling and molecular adsorption is suggested.