Journal
NANOSCALE
Volume 2, Issue 10, Pages 2160-2163Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0nr00273a
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An edge-modified tight-binding (TB) approximation has been developed, enabling us to clarify the energetic origin of the width-dependent band gap (E-G) expansion of the armchaired and the reconstructed zigzag-edged graphene nanoribbons with and without hydrogen termination. Consistency between the TB and the density-function theory calculations affirmed that: (i) the E-G expansion originates from the Hamiltonian perturbation due to the shorter and stronger bonds between undercoordinated atoms, (ii) the combination of the edge-to-width ratio with a local bond strain up to 30% and the associated 152% potential well depression determines the width dependent E-G change; and, (iii) hydrogen termination affects insignificantly the band gap width as the H-passivation minimizes the midgap impurity states.
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