Mechanical, electronic, and transport properties of functionalized graphene monolayers from ab initio studies

Journal Article · Wed Dec 04 00:00:00 EST 2013 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4848316· OSTI ID:22261756

Milowska, Karolina Z.; Birowska, Magdalena; Majewski, Jacek A. ^[1]

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1. Faculty of Physics, University of Warsaw, ul. Hoża 69, 00-681 Warszawa (Poland)

We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML). We report new results of ab initio studies for covalent functionalization of GML with −NH{sub 2} groups up to 12.5 % concentration. Our studies are performed in the framework of the density functional theory (DFT) and non-equilibrium Green’s function (NEGF). We discuss the stability (adsorption energy), elastic moduli, electronic structure, band gaps, and effective electron masses as a function of the density of the adsorbed molecules. We also show the conductance and current – voltage I(V) characteristics for these systems.

• OSTI ID: 22261756
• Journal Information: AIP Conference Proceedings, Vol. 1566, Issue 1; Conference: ICPS 2012: 31. international conference on the physics of semiconductors, Zurich (Switzerland), 29 Jul - 3 Aug 2012; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
DENSITY FUNCTIONAL METHOD
ELECTRIC CONDUCTIVITY
ELECTRIC POTENTIAL
ELECTRONIC STRUCTURE
ELECTRONS
FUNCTIONS
GRAPHENE
MASS