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

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.
Authors:
; ;  [1]
  1. Faculty of Physics, University of Warsaw, ul. Hoża 69, 00-681 Warszawa (Poland)
Publication Date:
OSTI Identifier:
22261756
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1566; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; DENSITY FUNCTIONAL METHOD; ELECTRIC CONDUCTIVITY; ELECTRIC POTENTIAL; ELECTRONIC STRUCTURE; ELECTRONS; FUNCTIONS; GRAPHENE; MASS