Published Research - Department of Chemistry


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Published in Frontiers of Physics in China, Volume 4, Number 3 (September, 2009), pages 367–372; doi: 10.1007/s11467-009-0022-x Copyright © 2009 Higher Education Press and Springer-Verlag GmbH. Used by permission.


Motivated by recent studies of graphenen nanoribbons (GNRs), we explored electronic properties of pure and chemically modified boron nitride nanoribbons (BNNRs) using the density functional theory method. Pure BNNRs with both edges fully saturated by hydrogen are semiconducting with wide band gaps. Values of the band gap depend on the width and the type of edge. The chemical decoration of BNNRs’ edges with four different functional groups, including -F, -Cl, -OH, and -NO2, was investigated. The band-gap modulation by chemical decoration may be exploited for nanoelectronic applications.

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