论文标题
单层蓝色磷酸酯的拓扑过渡，并在染色下进行转运量金属。
Topological transition in monolayer blue phosphorene with transiton-metal adatom under stain
论文作者
论文摘要
我们进行了第一原理计算，以研究由组-IVB过渡金属构度（CR，MO和W）装饰的单层蓝磷烯（Bluep）的电子性能，并发现CR折叠的Bluep是磁性半金属，而Mo-和W-Decored Bluep比较蓝色的Bluep小于0.2 ev。压缩应变使带隙紧密关闭并重新打开，并在此过程中发生带反转，从而诱导Mo饰有的BLUEP（菌株为-5.75％）和W型蓝调（菌株为-4.25％）的拓扑转变（菌株），从正常的绝缘子到拓扑隔热器（TIS）。对于Mo装饰的Bluep，Ti GAP为94 MEV，W型Bluep为150〜220 MeV。我们的发现铺平了用过渡金属adatoms在单层蓝调中设计拓扑阶段的道路。
We carried out first-principles calculations to investigate the electronic properties of the monolayer blue phosphorene (BlueP) decorated by the group-IVB transition-metal adatoms (Cr, Mo and W), and found that the Cr-decorated BlueP is a magnetic half metal, while the Mo- and W-decorated BlueP are semiconductors with band gaps smaller than 0.2 eV. Compressive strains make the band gaps close and reopen and band inversions occur during this process, which induces topological transitions in the Mo-decorated BlueP (with strain of -5.75%) and W-decorated BlueP (with strain of -4.25%) from normal insulators to topological insulators (TIs). The TI gap is 94 meV for the Mo-decorated BlueP and 150~220 meV for the W-decorated BlueP. Our findings pave the way to engineer topological phases in the monolayer BlueP with transition-metal adatoms.
