Tunable mechanical, electronic and magnetic properties of monolayer C3N nanoribbons by external fields
Tunable mechanical, electronic and magnetic properties of monolayer C3N nanoribbons by external fields
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通过外部场可调节单层 C3N 纳米带的机械、电子和磁性能
DOI：
10.1016/j.carbon.2018.10.018
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发表时间：
2019-03
期刊：
影响因子：
10.9
通讯作者：
Zhou Guanghui
中科院分区：
文献类型：
--
作者：
Ren Yi;Cheng Fang;Zhou Xiaoying;Chang Kai;Zhou Guanghui
具有C3N化学计量比的二维(2D)聚苯胺是一种新制备的层状材料，被认为具有迷人的电子、热、机械和化学性能。然而，由于独特的量子限制和边缘效应，它的对应纳米带的性质提供了更多的可调性，然而，还没有被揭示。在这里，我们系统地研究了从单层C3N薄片上沿着典型的结晶学取向切割的各种纳米带的机械、电子和磁性。通过第一性原理计算，我们发现C3N纳米带对外加电场和应变表现出灵敏的响应。具体地说，自旋选择半金属丰度取决于外加电场或应变，以及带材宽度。对于非对称锯齿形带材，在电场强度为−0.2时，其自旋极化速率接近−100%。有趣的是，外加应变可以将对称的锯齿形碳带从磁性半导体转变为半金属。当应变从8%增加到15%时，半金属性质保持不变，而自旋亚带隙进一步增加到0.46 eV。这些数值结果对于设计和设计基于二维C3N的无磁场自旋电子器件具有一定的参考价值。
Two-dimensional (2D) polyaniline with C3N stoichiometry, is a newly fabricated layered material that has been expected to possess fascinating electronic, thermal, mechanical and chemical properties. The nature of its counterpart nanoribbons offering even more tunability in properties because of the unique quantum confinement and edge effect, however, has not been revealed yet. Here we systemically study the mechanical, electronic and magnetic properties for various nanoribbons cutting from a monolayer C3N sheet along the typical crystallographic orientations. By the first-principles calculations we find that C3N nanoribbons exhibit sensitive responses to the externally applied electric field and strain. Specifically, the spin-selective half-metallicity depends on the external electric field or strain, as well as the ribbon width. For the asymmetric zigzag-edged ribbon, the spin-polarization rate approaches −100% at electric field strength −0.2 V/Å. Interestingly, an applied strain can transform a symmetric zigzag-carbon-edge ribbon from a magnetic semiconductor to a half-metal. And the half-metal property remains unchanged when the strain increases from 8 to 15%, while the spin-up subband gap further increases to 0.46 eV. These numerical results may be useful to engineer and design magnetic-field-free spintronic devices based on the 2D C3N.
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