| The two-dimensional magnetic CrX3?X=Cl,I?monolayer is a potential application for the next generation of spintronic devices,attracting the research interest of countless researchers.In this paper,the electromagnetic properties of the CrX3?X=Cl,I?system are calculated by GGA and GGA+U methods,based on the first principles.Then the CrX3?X=Cl,I?monolayer was studied for modification.An insulator to half metal transition can be regulated by the carrier doping or vacancy defect.The main study contents a of CrCl3and CrI3 systems are as follows:?1?In the CrI3 system,we found that the bulk CrI3 is a kind of van der Waals bonded layered compound.The calculation results of the stripping energy show that we can obtain the two-dimensional CrI3 monolayer by the stripping method.The two-dimensional CrI3monolayer is a magnetic insulator as well as its bulk.In the study of carrier doping,we found that both electron doping and hole doping can convert a CrI3 monolayer into half-metal.In the vacancy defect study,an insulator to half metal transition can be regulated by the strategy to form a Cr vacancy doping and this unique electron state is independent of the defect concentration.?2?In the CrCl3 system,our calculations show that the structure of the bulk CrCl3 is similar as bulk CrI3,and the two-dimensional CrCl3 monolayer can be obtained by stripping the bulk CrCl3.The two-dimensional CrCl3 monolayer is a ferromagnetic semiconductor.In the study of carrier doping,it is found that a semiconductor-half-metal transition can occur by a certain concentration of electron doping or hole doping.In addition,both electron doping and hole doping can improve the ferromagnetic coupling stability,and the effect of hole doping to improve ferromagnetic stability is three times that of electron doping.In the vacancy defect study,it is found that Cr vacancy doping can enhance its ferromagnetic order.And a Cr vacancy doping will also achieve its transformation into half-metal. |
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