Zigzag graphene nanoribbon edge reconstruction with Stone-Wales defects

Electron spin magnetism of zigzag graphene nanoribbon edge states

Atomic chemisorption on graphene with Stone–Thrower– Wales defects

Using first-principles calculations, we investigate the chemisorption of H, N, and P atoms on a graphene substrate with or without Stone–Thrower–Wales (STW) defects. Energetically, all three atoms are preferred to adsorb onto the defect sites by an energy difference of 0.683–2.143 eV. In both the intrinsic and defected graphene, H atom adsorbs on top of a C atom, while N and P atoms adsorb at t...

Selective scattering in a zigzag graphene nanoribbon

Electric transport of a zigzag graphene nanoribbon through a step-like potential or a potential barrier is studied by using the recursive Green’s function method. The results for a step-like potential show that scattering processes in a zigzag graphene nanoribbon obey a following selection rule: when the number of zigzag chains N is even, electrons in the band m are only scattered into the band...

Hydrogen Peroxide Adsorption on Graphene with Stone-Wales Defect

To explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. The electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. The graphene with the most stable configuration defect named as SW defect is considered. The hig...

Perfect Spin Filter in a Tailored Zigzag Graphene Nanoribbon

Zigzag graphene nanoribbons (ZGNRs) are expected to serve as the promising component in the all-carbon spintronic device. It remains challenging to fabricate a device based on ZGNRs with high spin-filter efficiency and low experimental complexity. Using density functional theory combined with nonequilibrium Green's function technique, we studied the spin-dependent transport properties of the ta...