Magnetic Properties Of Transition-Metal Atom Adsorbed And Doped Monolayer Black Phosphorus

A new type of two-dimensional material,black phosphorus,has attracted widely attention from domestic and foreign researchers because of its unique physical and chemical properties.The single layer of black phosphorus is a direct band gap semiconductor,and its carrier mobility is slightly lower than graphene but is much higher than that of transition metal sulfides.It has broad application prospects in many fields,such as new optoelectronic devices,spin electronic devices,optoelectronic devices,solar cells,biomedicine and so on.In order to better promote the application of two-dimensional materials in the field of spin electronics,the electronic structure and magnetic properties of two-dimensional materials need to be modulated,and the more effective method is to absorb or doped transition metal elements.At the same time,the biaxial strain can also regulate the electronic structure and magnetic properties of the system.Therefore,the paper based on the first principles calculation method of the density functional theory(DFT),with 3×4 monolayer black phosphorus as the research object,systematic investigation and analysis of the electronic structure and magnetic behavior of 3d transition metal adsorption and doped single layer black phosphorus,the results are as follows:(1)Study on the adsorption of transition metals on single layer black phosphorus,the most stable adsorption sites of transition metal atoms are in the single layer of black phosphorus in the space.In addition to the Ni atomic absorption and other atomic adsorption of black phosphorus systems have a magnetic,magnetic is exchanged by the 3d orbitals of transition metal atom splitting caused by.The different types of adsorption atoms lead to different properties of the adsorption system: non magnetic semiconductors,diluted magnetic semiconductors and semi metals.These results indicate that the black phosphorus is an ideal material for the fabrication of electron spin devices.(2)The study of transition metal doped single layer black phosphorus,in addition to the Sc and Co atoms of the doping system is not magnetic,the other atoms of the doping system are magnetic,and the magnetic moment of the size of the doped atoms by the type of decision.By means of the analysis of the state density map and spin charge density map,the contribution of the magnetic properties of the 3d orbitals of the impurity atom is obtained.These results provide a theoretical reference for the preparation of spin electronic devices and related experimental research.(3)It shows that the strain can be effective magnetic moment regulation of Fe-BP and Mn-BP doped system from the research of regulation of strain controling doped magnetic.With the increase of the biaxial tensile strain,Fe-BP doping system of magnetic moment happened a mutation from 1.0 ?B to 3.0 ?B.With the increase of the biaxial compressive strain,Mn-BP doping system of magnetic moment happened a mutation from 4.0 ?B to 2.0 ?B.These mutations achieved a transformation between the high spin and low spin and can get a good spin magnetic switch.At the same time,the influence of biaxial strain on the electronic structure and magnetic properties of the transition metal doped black phosphorus system was analyzed by means of the density of states.These results indicate that the application of the transition metal doped with black phosphorus in the spin electronics devices is promising.