关键词: 第一性原理, MXene材料, —F官能团, 电子结构, 磁性, 应变

Abstract: 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 μ_B 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.

Key words: first-principles, MXene material, —F functional group, electronic structure, magnetism, strain