Issue 39, 2012
From the journal:

Journal of Materials Chemistry

Anomalous energy-gap behaviour of armchair BC3 ribbons due to enhanced π-conjugation

Sudipta Duttaa  and  Katsunori Wakabayashi*a  

* Corresponding authors

a International Center for Materials Nanoarchitechtonics (WPI-MANA), National Institute for Materials Science (NIMS), Namiki 1-1, Tsukuba, Ibaraki – 305-0044, Japan
E-mail: WAKABAYASHI.Katsunori@nims.go.jp
Fax: +81 29 860 4706
Tel: +81 29 860 4840

Abstract

The effect of edge passivation on armchair BC3 ribbons is studied by first-principles calculations. The removal of passivating hydrogen from the edge boron atoms provides higher stability and makes the narrower ribbons metallic due to the enhanced π-conjugation along the edge. However, an increase in the ribbon width results in an unprecedented metal-to-semiconductor transition.

Graphical abstract: Anomalous energy-gap behaviour of armchair BC3 ribbons due to enhanced π-conjugation

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Article information

DOI
https://doi.org/10.1039/C2JM34881K
Article type
Communication
Submitted
24 Jul 2012
Accepted
23 Aug 2012
First published
24 Aug 2012
This article is Open Access

J. Mater. Chem., 2012,22, 20881-20884

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Anomalous energy-gap behaviour of armchair BC3 ribbons due to enhanced π-conjugation

S. Dutta and K. Wakabayashi, J. Mater. Chem., 2012, 22, 20881 DOI: 10.1039/C2JM34881K

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