A First-principles Study Of The Magnetic And Electronic Properties Of ZBNNRs Passivated By Non-metallic Atoms

In the past ten years,although the zigzag boron nitride nanoribbons(ZBNNRs)material itself has many unique properties,there are still many deficiencies that need to be remedied.In subsequent studies,scientists have tried many methods to optimize and improve its performance.Edge passivation is usually one of the most common methods.There are many kinds of atoms in edge passivation,including metal atoms,transition metal atoms and non-metallic atoms,and even atomic groups.The diversity of atoms and atomic groups also determines the diversity of results,which enriches the potential for building integrated multifunction and nano-devices in materials based on a single BNNR-based nanostructure.In this paper,we focus on the use of non-metallic atoms to passivate the edges of ZBNNRs,the reasons for this are that the researches about this aspect are scarce,and different passivation methods are also affecting the performance of the system ZBNNRs.Therefor,in this paper,we use the first principle method based on density functional theory(DFT)to study the use of different non-metallic atoms H,O,S,F and P in different passivation modes to passivate the two edges of zigzag boron nitride nanoribbons(ZBNNRs)are studied.At the same time,the electronic and magnetic properties of the system ZBNNRs after passivation with non-metallic atoms are discussed.The main conclusions are as follows:(1)Firstly,we modify the magnetic and electronic properties of zigzag boron nitride nanoribbons(ZBNNRs)by adopting the method of edge-modification,which is achieved by passivating the edges of ZBNNRs with nonmetallic(NM)atoms H,O,S,F and P.The passivation method can be abbreviated as XN+N-ZBNNR-B+BH.Five different cases for XN+N-ZBNNR-B+BH,where X=H,O,S,F and P nonmetallic(NM)atoms are studied systematically.The calculated results indicate that for only X=P,the XN+N-ZBNNR-B+BH displays the half-metallic feature while the others exhibit metallic properties.The metallic feature of the XN+N-ZBNNR-B+BH(X=H,O,S,and F)systems is due to the contribution of both termination atoms and edge atoms to the total density of states at the Fermi level.The XN+N-ZBNNR-B+BH(X=H,O,S,F and P)are all magnetic materials.In addition,the half-metallic feature of the PN N-ZBNNRB+BH material is a new style of nano-material and a perfect candidate for spintronic applications(2)Next,we modify the magnetic and electronic properties of zigzag boron nitride nanoribbons(ZBNNRs)with asymmetric edge passivation nonmetallic(NM)atoms.This time,the passivation method is XN-ZBNNR-BY.The 12 possible cases of the XN-ZBNNR-BY systems(X,Y=O,S,F or P)can be divided into four types:the PN-ZBNNR-BY(Y=O,S or F),SN-ZBNNR-BY(Y=F,O or P),ON-ZBNNR-BY(Y=F,S or P)and FN-ZBNNR-BY(Y=O,P or S).The results show that all four types of the XN-ZBNNR-BY systems display the metallic properties in both channels mainly due to termination atoms O,S and P with 4,4 and 3 p electrons,but only the ON-ZBNNR-BY(Y=F,S or P)systems display the magnetic properties.Furthermore,the total magnetic moments of the ON-ZBNNR-BY(Y=F,S or P)systems are contributed constantly by the termination O atoms and edge N atoms,regardless of termination Y atoms.Finally,the contributions to the total magnetic moments are very small for the inner N and B atoms.