Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
5 years ago

Band gap opening in bilayer graphene by the simultaneous adsorption of electron donating and electron acceptor molecules

Band gap opening in bilayer graphene by the simultaneous adsorption of electron donating and electron acceptor molecules
We have employed dispersion corrected density functional theory to study the adsorption of strong electron acceptor and electron donating molecules onto bilayer graphene. Radical 4-(1,3-dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)phenyl)dimethylamine (N-DMBI) was selected as n-type dopant while 2,3,5,6-tetrafluoro-7,7,8,8-tetra-cyanoquinodimethane (F4-TCNQ) played the role of p-type dopant. When one of these molecules is adsorbed onto bilayer graphene the adsorption energies are 0.14eV larger than those computed for monolayer graphene. However, when they are concomitantly adsorbed on opposite sides of bilayer graphene the adsorption energy is larger than the sum of the individual interaction energies due to a synergic effect obtained from the combination of electron donor and acceptor molecules. Although radical N-DMBI and F4-TCNQ shift the position of the Fermi level and induce p-type and n-type character on bilayer graphene, respectively, when they are co-adsorbed a different behavior is seen since a charge imbalance is induced. As a consequence, a gap of 0.21eV is opened and Mexican hat-like energy bands were observed. This finding may pave the way towards the development of new graphene based field effect transistors.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304437

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