Understanding the structure and electronic properties of N-doped graphene nanoribbons upon hydrogen saturation

College

Gokongwei College of Engineering

Department/Unit

Chemical Engineering

Document Type

Article

Source Title

Journal of Chemical Sciences

Volume

126

Issue

6

First Page

1737

Last Page

1742

Publication Date

1-1-2014

Abstract

Structures and electronic properties of zigzag graphene nanoribbon (ZGNR) with pyridine (3NV-ZGNR) functionalized by Scandium (Sc) at the edge were studied through quantum chemical calculations in the formalism of density-functional theory (DFT). Pyridine-like nitrogen defects is very crucial for enhancing the Sc atom binding to the defects and is thermodynamically favoured. During Sc decoration of ZGNR there is a shift from 0.35 eV small gap semiconductor regime to that of a metal which can be used for band gap tuning by controlled saturation of Sc. ZGNR decorated with Sc can attract H2. Upon saturation of multiple H2 in quasi-molecular fashion, the metallic character is converted to semiconductors of small gap of 0.10 eV, which are predicted to be interesting materials not only for hydrogen storage but also for their band gap engineered properties.© 2014 Indian Academy of Sciences.

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Digitial Object Identifier (DOI)

10.1007/s12039-014-0744-3

Disciplines

Chemical Engineering

Keywords

Binding energy; Transition metals; Porphyrins; Graphene; Density functionals

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