J. J. Jiang | Searcharxiv

arXiv2012

The electronic properties of graphene on metal modified SiO2 substrate

Based on first principles calculation, the electronic properties of graphene on metal (Ti, Ca, Ni, Mn, Co, Fe, Cr, K) modified SiO2 substrate have been studied. The results of binding energies supported graphene indicate that the metal atoms are adsorbed more stably on O surface than on Si surface of SiO2 substrate, and graphene is adsorbed very stably on metal modified substrate. The band structures of supported graphene are similar with that of suspending graphene when deposited on Co modified SiO2 surface, but change obviously with the effect of decorated Fe atoms. Interesting, a semi-metal band structure with a 1-2 eV gap in spin-up state will occur on the magnetic atoms decorated surface.

cond-mat.mes-hall↗

arXiv2012

Thermal properties of bended graphene nanoribbons from nonequilibrium molecular dynamics

We have studied the thermal properties of bended graphene nanoribbons (GNRs) using nonequilibrium molecular dynamics simulations. The thermal conductivity of bended GNRs shows a non-monotonous relationship with the bending angle, due to the influence of chirality and Kapitza conductance. When a constant heat flux is allowed to flow, sharp temperature jump is observed at the inside corner. On the basis of the magnitude of these jumps, we have computed the Kapitza conductance as a function of bending angles. Besides, modification of the inside corner is applied to change the ability of heat transfer at the bending place. Equations to obtain the thermal conductivity of the whole structure from the thermal conductivity of each part have been derived to guide us for GNR-interconnected circuits design.

cond-mat.mes-hall↗

arXiv2011

Electronic properties of edge-functionalized zigzag graphene nanoribbons on SiO2 substrate-v2

Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various interactions between edge-hydrogenated ZGNRs and different SiO2 (0001) surfaces. Bivalent functional groups decorating ZGNRs serve as the bridge between active edges of ZGNRs and SiO2. These functional groups stabilize ZGNRs on substrate, as well as modify the edge states of ZGNRs and further affect their electronic properties. Band gaps are opened owing to edge states destruction and distorted lattice in ZGNRs.

cond-mat.mtrl-sci↗

arXiv2011

Electronic properties of edge-functionalized zigzag graphene nanoribbons on SiO2 substrate

Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various interactions between edge-hydrogenated ZGNRs and different SiO2 (0001) surfaces. Bivalent functional groups decorating ZGNRs serve as the bridge between active edges of ZGNRs and SiO2. These functional groups stabilize ZGNRs on substrate, as well as modify the edge states of ZGNRs and further affect their electronic properties. Band gaps are opened owing to edge states destruction and distorted lattice in ZGNRs.

cond-mat.mtrl-sci↗