Investigation On Electrical Properties Of Grapheme Nanoribbon With Zr

Owing to the remarkable geometry structural and electrical properties,and extent potential applications in nanoelectronic devices,graphene nanoribbons(GNRs)have attracted a great of attention.Study of GNRs interaction with transition metals is becoming one of the active subjects because of the doping of transition metal impurities on the GNRs results in the excellent electrical and magnetic properties.By using the first-principles within the framework of density functional theory(DFT),the electrical and magnetic properties of zigzag graphene nanoribbon with different spin-configurations were calucalted.Then the stability,electronic structure and transportation properties of graphene nanoribbons adsorbing or doping with Zirconium atoms were studied.The results are summarized as follows,(1).The electronic structure and the transportation property of zigzag grapheme nanoribbon(ZGNR)with different spin-configurations were calculated.The calculation indicates that the I-V curves and transmission spectra depend strongly on the spin configuration and the I-V curve of spin-parallel is linear when the bias voltage is small.For the spin-antiparallel configuration,there is a strong spin-polarization-dependent transmission spectrum,this implies that the ribbon can be used as potential candidate of spin filter,while for other spin-configuration structures,the curve has the characteristics of semiconductor.It is found that there is a large magneto-resistance(MR)when the bias voltage is small.(2).The structural stability,electronic structure and transportation properties of armchair graphene nanoribbon(AGNR)with Zr adsorption were studied.The results show that bonding of Zr-AGNR is significantly enhanced when Zr is adsorbed at the edge of the ribbon.It is noticed that AGNRs with Zr adsorption favour FM coupling and show the spin-filter effect.In addition,the AGNRs with Zr adsorption show the obvious NDR(negative differential resistance)behavior and metallicity.(3).Structural stability,electronic structure and transportation properties of AGNR with Zr doping were also studied.It is found that all the configurations are exhibits nonmagnetic(NM)ground state.The bonding of Zr-AGNR is significantly enhanced when Zr is doping at the edge of the ribbon and the stability of T-type doping is stronger than D-type.The high metallicity in D-type doping was observed,and the metallicity of both-edge doping configuration is higher than that of one-edge doping.The channels of electron conducting for each configuration is mainly through the Zr atomic chain.(4).Structural stability,electronic structure and transport properties of ZGNR with Zr doping were studied.Firstly,the results show that magnetic properties of different doping configurations are different.The bonding of Zr-ZGNR is significantly enhanced when Zr is doping at the edge of the ribbon.The observed high metallicity of Zr-ZGNR is further supported,and the metallicity of both-edge doping configuration is higher than that of one-edge doping.A slight NDR behavior appears in the ZGNRs with Zr doping.