Simulations Of The Basic Properties And Lithium Battery Performances For Two-dimensional Materials

Two-dimensional?2D?nanomaterials are currently hot topics in the field of materials.Compared to traditional bulk materials,two-dimensional nanomaterials exhibit unique physical and chemical properties.At present,two-dimensional nanomaterials have great potential for application in medicine,aviation,energy,and electronic information.As we all know,the material's own characteristics determine its application prospects.Therefore,it is important to effectively understand the basic characteristics of two-dimensional nanomaterials.Based on the first principles and density functional theory,three novel two-dimensional nanomaterials,including two-dimensional molybdenum oxide?MoO₂?,two-dimensional arsenene and antimonene,were studied in this paper.Through the research,on the one hand,we studied the basic characteristics of MoO₂ materials and explored the possible applications of MoO₂ in the field of lithium batteries;on the other hand,we studied the basic characteristics of Arsenene and Antimonene,and explored Arsenene and Antimonene in spin.Possible applications in the field.We hope that these studies can play a role in guiding the experimental work.Our main research work is summarized as follows:?1?We systematically studied the stability of 2D MoO₂ sheet under room temperature environment,the geometrical structure,adsorption energy,electron structure and other properties of Li atom adsorbed on MoO₂ sheet surface.By studying the phonon dispersion curve and the potential energy curve,we confirmed the stability of the structural of 2D MoO₂ sheet in dynamics and thermodynamics.Researches found that Li atom can strongly adsorption on the surface of MoO₂ sheet and the stability is closely associated with the position of the adsorbed Li atom,and the lithiated of MoO₂sheet presents excellent metal properties.Further studies found that the diffusion barrier of Li atom on the surface MoO₂ sheet was only 75 meV,due to the multilayer adsorption of Li atoms,theoretical capacity of the MoO₂ sheet can reach up to 2513 m A h g^-1.Due to these outstanding properties,we believe that the application of 2D MoO₂materials in the field of lithium ion battery is very promising.?2?To study the pure geometric structure and the energy band structure of 2D arsenic?Arsenene?and antimony?Antimonene?,on the basis of the that we studied the characteristics of Arsenene and Antimonene under the coexistence of stress and TM atom?Co?doping,we systematically study the influence of its geometric structure,stability,formation energy and the electronic structure.The key applying magnetic nanomaterials to quantum information equipment is how to effectively control the 2D magnetic properties of materials.Our study found that the coupling effects Co doping and stress can effectively control the spin states of Arsenene and Antimonene.Without adding stress,Co doped Arsenene and Antimonene are nonmagnetic materials,and when stress is added,the magnetism of Arsenene and Antimonene can suddenly be increased to 2?_B.This shift in magnetism is attributed to the reduction of the interaction between Co atom and its adjacent atoms under stress,leading to the spin-splitting of the Co-3d orbit.At the same time,it is found that the change of magnetism is accompanied by the change of electronic structure.These conclusions provide an effective method to control the electronic structure for the application of Arsenene and Antimonene in the field of storage and spin devices.