Izadi Vishkayi Sahar, Bagheri Tagani Meysam
Department of Physics, Computational Nanophysics Laboratory (CNL), University of Guilan, Po Box: 41335-1914, Rasht, Iran.
Phys Chem Chem Phys. 2018 Apr 18;20(15):10493-10501. doi: 10.1039/c7cp08671g.
Experimental observation of borophene nanoribbons (BNRs) motivated us to carry out a comprehensive investigation on BNRs, decomposed from a χ3 sheet, using density functional theory. Our results show that the stability and also the electrical and magnetic properties of the ribbons are strongly dependent on the edge configurations. We have studied two categories of ribbon: XBNRs and YBNRs. The first one is a nonmagnetic metal with armchair shaped edges, while YBNRs can be magnetic or nonmagnetic depending on the edge shape. YBNRs have four different edge types and we show that two of them are magnetic (a- and b-type edges) while the other two are nonmagnetic (c- and d-type edges). There are 10 distinct configurations possible by arranging the different edges of YBNRs. 10 percent of YBNRs are polarized asymmetrically at the edges, leading to the loss of degeneracy of the spin-up and spin-down bands in the antiferromagnetic configuration. 40 percent of YBNRs have one magnetic edge and can be promising candidates for spintronic applications due to the separation of the spin in the real space in addition to the energy space. Electronic transmission properties of the ribbons were also studied and we found that transmission channels are suppressed at the edges of XBNRs due to electron localization.
硼烯纳米带（BNRs）的实验观察促使我们利用密度泛函理论对从χ3片材分解得到的BNRs进行全面研究。我们的结果表明，纳米带的稳定性以及电学和磁学性质强烈依赖于边缘构型。我们研究了两类纳米带：XBNRs和YBNRs。第一种是具有扶手椅形边缘的非磁性金属，而YBNRs根据边缘形状可以是磁性或非磁性的。YBNRs有四种不同的边缘类型，我们表明其中两种是磁性的（a型和b型边缘），而另外两种是非磁性的（c型和d型边缘）。通过排列YBNRs的不同边缘有10种不同的构型。10%的YBNRs在边缘处不对称极化，导致反铁磁构型中自旋向上和自旋向下能带的简并性丧失。40%的YBNRs有一个磁性边缘，除了能量空间外，由于实空间中的自旋分离，它们有望成为自旋电子学应用的候选材料。我们还研究了纳米带的电子传输性质，发现由于电子局域化，XBNRs边缘处的传输通道受到抑制。
