Phong Pham Nam, Ngoc Nguyen Thi, Lam Pham Thanh, Nguyen Manh-Thuong, Nguyen Huy-Viet
School of Engineering Physics, Hanoi University of Science and Technology (HUST) 1 Dai Co Viet Road Hanoi Vietnam
Institute of Physics, Vietnam Academy of Science and Technology (VAST) 10 Dao Tan Street Hanoi Vietnam.
RSC Adv. 2021 Dec 7;11(62):38944-38948. doi: 10.1039/d1ra05348e. eCollection 2021 Dec 6.
We have given, for the first time, physicochemical insight into the electronic structure routes from half-metallic to magnetic semiconducting triazine g-CN. To this end, three material designs have been proposed using density functional calculations. In one design, this half-metal is first made semiconducting hydrogenation, then tailored with B and N atomic species, which gives a new prototype of the antiferromagnetic semiconductor monolayer HCNBN. In the others, it can be rendered spin gapless semiconducting with H and B or C, followed by F or O tailoring, which eventually leads to the two new bipolar ferromagnetic semiconductors HCNBF and HCNCO. These monolayers are considered to be novel materials in spintronics.
我们首次对从半金属到磁性半导体三嗪类石墨相氮化碳的电子结构路径进行了物理化学洞察。为此，利用密度泛函计算提出了三种材料设计方案。在一种设计中，这种半金属首先通过氢化变为半导体，然后用硼和氮原子种类进行修饰，从而得到反铁磁半导体单层HCNBN的新原型。在其他设计中，它可以通过氢和硼或碳变为自旋无隙半导体，随后用氟或氧进行修饰，最终得到两种新型双极铁磁半导体HCNBF和HCNCO。这些单层被认为是自旋电子学中的新型材料。
