二维MXene材料CrVCF_(2)的电子性质和磁性的第一性原理研究  

First-Principles Study on the Electronic and Magnetic Properties of MXene 2D Material CrVCF_(2)

作　　者：刘晓莹 黄海深 孙丽[3] 潘孟美[3] 尚真真 LIU Xiaoying;HUANG Haishen;SUN Li;PAN Mengmei;SHANG Zhenzhen(College of Teacher Education,Hainan Normal University,Haikou 571158,China;School of Physics and Electronic Science,Zunyi Normal College,Zunyi 563006,China;College of Physics and Electronic Engineering,Hainan Normal University,Haikou 571158,China;School of Science,Qiongtai Normal University,Haikou 571127,China)

机构地区：[1]海南师范大学教师教育学院,海口571158 [2]遵义师范学院物理与电子科学学院,遵义563006 [3]海南师范大学物理与电子工程学院,海口571158 [4]琼台师范学院理学院,海口571127

出　　处：《人工晶体学报》2024年第8期1386-1393,共8页Journal of Synthetic Crystals

基　　金：海南省自然科学基金面上项目(121MS032);贵州省遵义市市校联合基金(遵市科合HZ字[2022]128号);遵义师范学院科研项目(遵师BS[2022]10号)。

摘　　要：采用基于密度泛函理论的第一性原理研究了—F官能团对Janus型MXene二维材料CrVC的结构、电子性质和磁性的影响。计算结果表明,—F官能团改变了CrVC的电子性质和磁性,CrVCF_(2)的9种可能结构的基态是铁磁态,其中CrVCF_(2)-33结构的能量最低,是最为稳定的基态结构,其磁矩为5.01μ_(B),带隙为0.099 eV,具有半导体特性。在施加-4%~+4%的双轴拉伸与压缩应变时,CrVCF_(2)-33的总磁矩保持不变;能量随着压缩或拉伸应变的增大而变大,但变化的幅度低于0.2 eV;带隙在应变的作用下会发生改变,当拉伸应变为2.4%时,带隙减小到0.005 eV,接近于零,可看作是自旋零带隙半导体。由此可知,适度的应变可调节CrVCF_(2)材料的电子能带结构,甚至可形成自旋零带隙半导体,这在自旋电子学领域具有潜在的应用价值。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 CrVCF_(2) exhibit ferromagnetic behavior,among which the structure of CrVCF_2-33 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 CrVCF_(2)-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 CrVCF_(2) material,and it can even become a spin-zero band gap semiconductor,indicating its potential application value in the field of spintronics.

关 键 词：第一性原理 MXene材料 —F官能团 电子结构 磁性 应变 

分 类 号：TB34[一般工业技术—材料科学与工程] O469[理学—凝聚态物理]