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Effect of spin-orbit interaction on the electronic and optical properties of ultrathin bismuth nanowires-a density functional approach

机译：自旋轨道相互作用对超薄铋纳米线电子和光学性质的影响-密度泛函方法

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A first-principles study of the effects of spin-orbit coupling (SOI) on the structural, electronic and optical properties of 16 bismuth nanowires, Bi_n with n = 7-18, has been performed. The density functional theory (DFT) in the local density approximation (LDA) has been used. The inclusion of the SOI significantly alters the electronic and optical properties of the wires. The stable structures for the Bi_n wires with n = 7-18 form two groups: non-helical and helical configurations. In addition to the most stable non-helical 5-Bi pentagonal, 6-Bi hexagonal and 6-Bi triple-zigzag wire configurations found in a previous report, the present study adds to this list three more non-helical structures, namely the non-helical 7-Bi hexagonal, 8-Bi heptagonal and 11-Bi pentagonal cross-sectional wire configurations. The present result is in sharp contrast to the conclusions of our previous studies of Pb- and Tl-nanowires, where it was observed that, in general, a structure possessing a high coordination number value has large binding energy and, therefore, the helical wire structures are the most stable ones. All of the wires are metallic in the Ll5A. The number of channels in the nanowires is large which will lead to high quantum ballistic conduction. The consideration of the many body effects such as the GW approximation (GWA) may destroy the metallicity predicted here in the Bi_n wire configurations for n < = 7. However, for the wire configurations having n > = 8, we find that even in the GWA, one may not observe the opening of the energy gaps because of the violation of the electron counting principle. The optical absorption calculated with SOI is much stronger compared to the one obtained after neglecting the SOI. For the wires containing a large number of atoms in the unit cell, the optical absorption is multi-peaked, strong and extended over the whole energy region from infrared to the ultraviolet electromagnetic radiation including the visible region. These nanowires may thus be used as a source of white radiation.
机译：进行了自旋轨道耦合（SOI）对16个铋纳米线Bi_n（n = 7-18）的结构，电子和光学性质的影响的第一性原理研究。局部密度近似（LDA）中的密度泛函理论（DFT）已被使用。 SOI的包含会显着改变导线的电子和光学特性。 n = 7-18的Bi_n导线的稳定结构分为两组：非螺旋和螺旋构型。除了先前报告中发现的最稳定的非螺旋5-Bi五边形，6-Bi六角形和6-Bi三重之字形线构型外，本研究还向列表中添加了另外三个非螺旋结构，即非螺旋结构。 -螺旋7-Bi六角形，8-Bi七边形和11-Bi五边形横截面导线结构。本结果与我们先前对Pb和Tl纳米线的研究结论形成鲜明对比，在该研究中，人们观察到，通常，具有高配位数的结构具有较大的结合能，因此，螺旋线结构是最稳定的。 Ll5A中的所有电线均为金属线。纳米线中的通道数量很大，这将导致高量子弹道传导。考虑许多体效应，例如GW近似（GWA）可能破坏在Bi_n导线配置中对于n <= 7预测的金属性。但是，对于n> = 8的导线配置，我们发现即使在GWA，由于违反电子计数原理，可能无法观察到能隙的打开。与忽略SOI之后获得的光吸收相比，使用SOI计算得到的光吸收要强得多。对于在晶胞中包含大量原子的导线，光吸收是多峰的，强的，并且在从红外到包括可见光区域的紫外电磁辐射的整个能量区域中扩展。这些纳米线因此可以用作白色辐射源。

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