Theoretical Study On Spin Transport Properties Of Binuclear Ferric Phthalocyanine

The size of modern microprocessors has undergone an astonishing miniaturization as people increasingly demand computing speed and storage power.Integrated circuits are widely used in all aspects of life and production,giving rise to a new discipline,molecular spintronics.In recent years,great progress has been made in the research of spintronics,and a series of important characteristics have been discovered,such as molecular switching effect,rectification effect,spin filtering effect,magnetoresistance effect,etc.The study of molecular devices magnetoresistance effect is one of the frontiers fields of molecular spintronics.In this paper,the spin transport properties of a molecular device composed of binuclear ferric phthalocyanine(Fe2Pc2)and gold electrode are studied by using the first-principle method of density functional theory(DFT)combined with Non-equilibrium Green's function phase(NEGF).The main contents are:1.The research progress of spintronics and the magnetoresistive effect of molecular devices are introduced,and the methods and calculation software used to calculate the transport properties of molecular devices are briefly introduced.A method for calculating the transport properties of molecular devices under external bias is presented.2.Using DFT-NEGF method,the spin transport properties of a molecular device composed of horizontally arranged binuclear ferric phthalocyanine(Fe2Pc2)and gold electrode were investigated.in this paper.It is found that phthalocyanine has limited magnetism in the spin transport of local polycyclic aromatic hydrocarbons due to the magnetic proximity effect of the central iron atom.When the magnetic moment of iron atom in FePc center of binuclear ferric phthalocyanine molecules is parallel(PC),the perfect spin filtering effect is presented.3.Using DFT-NEGF method,the spin transport properties of a molecular device composed of longitudinally arranged binuclear ferric phthalocyanine(Fe2Pc2)and gold electrode were studied.When the magnetic moment of iron atom in FePc center of binuclear ferric phthalocyanine molecules is parallel(PC),the system has better spinfiltering effect.At the same time,the system can maintain large reluctance in a large voltage range.4.By comparing the different ways of connection between binuclear ferric phthalocyanine molecule made up of molecular devices under the bias of the spin current,transmission spectrum,spin filtering effect and magnetic resistance effect.It can be seen that different connection way of spin transport properties of molecular devices has a great influence,and binuclear ferric phthalocyanine molecular aligned spin filtering effect and magnetic resistance effect is better than that of the longitudinal structure.