jp5039128_si_001.pdf (1.34 MB)
Insertion of Line Defect in Nanoribbons of Graphene, Boron Nitride, and Hybrid of Them: An AIMD Study
journal contribution
posted on 2014-07-03, 00:00 authored by Dibyajyoti Ghosh, Prakash Parida, Swapan K PatiUsing constant-temperature ab initio
molecular dynamics simulation
we demonstrated a way to insert extended line defects (ELDs) at the
grain boundary in hybrid graphene and boron nitride nanoribbons (BNCNRs)
as well as in pure graphene nanoribbons (GNRs) and pure boron nitride
nanoribbons (BNNRs). Our systematic studies have shown that 5-8-5
and 8-8-8 extended line defects can be installed and stabilized by
depositing different adatoms such as carbon, boron, and nitrogen at
the grain boundaries of graphene–graphene, boron nitride–boron
nitride, and graphene–boron nitride junctions. The electronic
and magnetic structures of these nanoribbons are highly modulated
in the presence of these ELDs.