First-Principles Study on the Electronic and Magnetic Properties of MXene 2D Material CrVCF2
The effects of—F functional group on the structure,electronic properties and magnetic properties of Janus-type MXene 2D material CrVC were studied by first-principles of density functional theory.The calculation results indicate that the—F functional group changes the electronic properties and magnetic properties of CrVC.The nine possible structures of CrVCF2 exhibit ferromagnetic behavior,among which the structure of CrVCF2-33 has the lowest energy and is the ground state,with a magnetic moment of 5.01 µB and a band gap of 0.099 eV,exhibiting semiconductor characteristics.The total magnetic moment of CrVCF2-33 remains unchanged when-4％～+4％biaxial strain is applied;the energy increases with either compression or tension strain,but the change is less than 0.2 eV;the band gap changes under the action of strain,when the tensile strain is 2.4％,the band gap decreases to 0.005 eV,which is close to zero.It can be considered a spin-zero band gap semiconductor.The results show that moderate strain can adjust the electronic structure of the CrVCF2 material,and it can even become a spin-zero band gap semiconductor,indicating its potential application value in the field of spintronics.
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