| Carbon nanotube(CNT)and graphene are typical one-dimensional and twodimensional carbon nanomaterials,which are widely used in micro nano manufacturing industry fields.In practical applications,carbon nanomaterials are connected to metal wires or electrodes and generate excessive contact resistance,which can reduce component life.Therefore,the electrical contact characteristic between doped carbon nanomaterials and metals was studied using the first principles theory.First,the influence of transition metal doping on the electrical properties of CNT and graphene was studied.It was found that the preudogap and effective work function of Ti-doped(5,5)CNT are reduced.When Pd/Zn atoms were introduced into the surface of graphene,the density of state of graphene at Fermi level increases significantly and the surface activity of graphene improves.Then,the influence of dopant concentration on the adsorption of multilayer gold(Au)atoms on B-doped graphene was studied.The charge density distribution and charge transfer of the adsorption system were analyzed.As B concentration increases,the hybridization between B and Au atoms takes place.This elevates the charge density and promotes the charge transfer at the interface of graphene and Au,which can help reduce the contact resistance between them.Lastly,the effect of P doping on the contact between graphene and multilayer Cu atoms was investigated.The doping concentrations were 3.125%,6.250%,and 9.375%,respectively.Then,the optimized geometry and electrical properties of the adsorption models were analyzed.It was found that doped P atoms not only provide adsorption sites for multilayer Cu atoms,but also serve as a bridge for electron transfer between graphene and multilayer Cu atoms.This research shows that doping P could effectively improve the geometric structure and electronic characteristics of the interface between graphene and multilayer Cu atoms.Figure 27;Table 7;Reference 130... |
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