Configuration-dependent electronic and magnetic properties of graphene monolayers and nanoribbons functionalized with aryl groups
- College of Physics and Technology, Shenzhen University, Shenzhen 518060, Guangdong (China)
- Department of Electronic Engineering and Materials Science and Technology Research Center, The Chinese University of Hong Kong, Shatin, New Territories (Hong Kong)
Graphene monolayers functionalized with aryl groups exhibit configuration-dependent electronic and magnetic properties. The aryl groups were adsorbed in pairs of neighboring atoms in the same sublattice A (different sublattices) of graphene monolayers, denoted as the M{sub 2}{sup AA} (M{sub 2}{sup AB}) configuration. The M{sub 2}{sup AA} configuration behaved as a ferromagnetic semiconductor. The band gaps for the majority and minority bands were 1.1 eV and 1.2 eV, respectively. The M{sub 2}{sup AB} configuration behaved as a nonmagnetic semiconductor with a band gap of 0.8 eV. Each aryl group could induce 1 Bohr magneton (μ{sub B}) into the molecule-graphene system. Armchair graphene nanoribbons (GNRs) exhibited the same configuration-dependent magnetic properties as the graphene monolayers. The net spin of the functionalized zigzag GNRs was mainly localized on the edges demonstrating an adsorption site-dependent magnetism. For the zigzag GNRs, both the M{sub 2}{sup AA} and M{sub 2}{sup AB} configurations possibly had a magnetic moment. Each aryl group could induce 1.5–3.5 μ{sub B} into the molecule-graphene system. There was a metal-to-insulator transition after adsorption of the aryl groups for the zigzag GNRs.
- OSTI ID:
- 22255193
- Journal Information:
- Journal of Chemical Physics, Vol. 140, Issue 4; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence
Densely Aligned Graphene Nanoribbon Arrays and Bandgap Engineering