Wang Jixiang, Kou Liangzhi, Ni Yaru, Hu Xiaohui
College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211816, People's Republic of China.
School of Chemistry, Physics and Mechanical Engineering Faculty, Queensland University of Technology, Garden Point Campus, Brisbane, QLD 4001, Australia.
J Phys Condens Matter. 2021 May 11;33(23). doi: 10.1088/1361-648X/abea42.
Recently, two-dimensional (2D) BCN, an in-plane heterostructure formed by graphene and hexagonal boron nitride, has been successfully synthesized experimentally and exhibits diverse electronic properties. Unfortunately, it has been slow on the application of 2D BCN for spintronics due to the lack of the magnetic ordering. Here, using density functional theory calculations, we explored the effect of vacancy defect and biaxial strain on the electronic and magnetic properties of BCN monolayer. It is demonstrated that BCN monolayer can be converted from nonmagnetic semiconductor to magnetic half-metal/metal by introducing C or B vacancies. The half-metal/metal behavior can be remained under the different vacancy concentrations in defective BCN monolayer. In addition, BCN monolayer with C and B vacancies can be converted between half-metal and metal by applying biaxial strain. Moreover, the magnetic properties of defective BCN monolayer can also be efficiently modulated under the biaxial strain by regulating the spin polarization of the C/N/B 2orbitals. Our findings not only provide an effective way to achieve half-metal/metal transition, but also can induce and manipulate the magnetism of BCN monolayer, which may be utilized for the development of 2D BCN spintronic nanodevices.
最近，二维（2D）BCN，一种由石墨烯和六方氮化硼形成的面内异质结构，已通过实验成功合成，并展现出多样的电子特性。不幸的是，由于缺乏磁有序性，二维BCN在自旋电子学中的应用进展缓慢。在此，我们利用密度泛函理论计算，探究了空位缺陷和双轴应变对BCN单层电子和磁特性的影响。结果表明，通过引入C或B空位，BCN单层可以从非磁性半导体转变为磁性半金属/金属。在缺陷BCN单层中，不同的空位浓度下都能保持半金属/金属行为。此外，具有C和B空位的BCN单层可以通过施加双轴应变在半金属和金属之间转换。而且，通过调节C/N/B 2轨道的自旋极化，缺陷BCN单层的磁特性在双轴应变下也能得到有效调制。我们的发现不仅提供了一种实现半金属/金属转变的有效方法，还能诱导和操控BCN单层的磁性，这可能用于二维BCN自旋电子纳米器件的开发。
