| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
