We perform density functional calculations on one-dimensional zigzag edge graphene
nanoribbons (ZGNRs) of different widths, with and without edge doping including semilocal …

We perform first-principles calculations based on density functional theory to study quasi-
one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons of various …

Electronic structures of zigzag edged graphene nanoribbons (ZGNRs) doped with boron (B)
or nitrogen (N) atoms are investigated by spin polarized first-principles calculations. We find …

Band gap studies of zigzag-edge graphene ribbons are presented. While earlier
calculations at LDA level show that zigzag-edge graphene ribbons become half-metallic …

Graphene is an important material with potential application in spintronics. Edge-modified
zigzag graphene nanoribbons (ZGNR) are investigated with density functional theory. The …

Our first-principles calculations show that the electronic properties of spin-resolved zigzag
bilayer graphene nanoribbons (ZBGNRs) of antiferromagnetic edges are highly sensitive to …

Recently it was reported that the edges of the pristine zigzag graphene nanoribbons
(ZGNRs) tend to be reconstructed as a result of the instability induced by the dangling bonds …

Graphene and its quasi-one-dimensional counterpart, graphene nanoribbons, present an
ideal platform for tweaking their unique electronic, magnetic and mechanical properties by …

Graphene is a nonmagnetic semimetal and cannot be directly used as electronic and
spintronic devices. Here, we demonstrate that zigzag graphene nanoflakes (GNFs), also …

At B3LYP level of theory, we predict that the half-metallicity in zigzag edge graphene
nanoribbon (ZGNR) can be realized when an external electric field is applied across the …