First Principle Studv On Property Regulation Of Hvdroeen And Halogen Atomic Adsorption Of β-as Material

Arsenene is a monolayer of bulk arsenic,arsenene as a typical two-dimensional material,like other two-dimensional materials,it has broad application prospects.Like graphene,arsenene has a hexagonal honeycomb structure.But because of the existence of folds,the crystal and electronic structures of arsenene are more easily controlled by applied strain than those of graphene and other four-group two-dimensional materials.Show fascinating mechanical and electrical properties.Recent years,five-family two-dimensional materials have attracted wide attention,this is mainly due to the wider intrinsic bandgap and higher carrier mobility of the five-family two-dimensional materials.Phosphene is the representative of five groups of two-dimensional materials.At present,phosphene field effect transistors have been reported,as homologous arsenene,it has better physical properties than phosphene.Therefore,in this paper,the related research on arsenene will be carried out.Current research shows that,arsenene has two stable crystal structures,that is,buckled and puckered structures.Calculation and display of binding energy,buckled arsenene has better stability,therefore,this paper focuses on buckled arsenene.The folded crystal structure of arsenene provides a prerequisite for surface functionalization.It can then regulate its electricity,Optical and magnetic properties,this is of great significance for the application of arsenene in future optoelectronic devices.Adsorption of arsenene,we first considered the bilateral adsorption of hydrogen and halogen elements(H.F.Cl.Br.I),in order to investigate the adsorption system of arsenene accurately,we calculated the spin-orbital coupling and spin-orbital coupling,the influence of spin-orbit coupling on adsorption systems is analyzed.Firstly,we calculated the band structure of intrinsic arsenene,the results show that the intrinsic arsenene is an indirect band gap,the bandgap size is 1.59 eV.The transition from indirect band gap to direct band gap and the change of band gap can be realized by adsorption system without spin-orbit coupling,bilateral adsorption,the transition of arsenene from indirect bandgap semiconductors to bandgap-free Semimetals.In the case of spin-orbit coupling,the band structure is completely different from that without considering spin-orbit coupling,large band gaps have emerged,it is shown that spin-orbit coupling has a great influence on the system.Next,we calculated the arsenene system adsorbed unilaterally,by calculation,we found that the energy band and magnetic properties of unilateral and bilateral adsorption systems are quite different,different from the arsenene system adsorbed bilaterally,spin polarization asymmetry of arsenene adsorbed unilaterally,it produces magnetism.In addition,all the arsenene systems adsorbed unilaterally exhibit metallicity.specially,As-I Unilateral adsorption system does not have magnetism.In this paper,the electronic structure of arsenene is controlled by a simple and feasible method in experiment,widening the field of arsenene in practical application.Our results provide a new way to explore two-dimensional materials with similar structures to arsenene,enriching the methods of controlling the electronic structure of two-dimensional materials,and then we can get novel properties of state.