Abstract

We investigated the electronic structure and spin-dependent transport properties of zigzag \(\upalpha \)-2 graphyne nanoribbons (Z\(\upalpha \)-2GYNRs) with boron (B) atomic doping by using first-principle non-equilibrium Green’s function method. We observed a spin-polarized semi-metallic electronic structure with an acetylenic (sp hybridized) carbon at the edge which is substituted by boron. We also calculated the spin-dependent transport properties and observed both unidirectional and bidirectional spin-filtering effects. Our results demonstrated boron substitution as an effective method for modulating the spin-dependent electronic property of the Z\(\upalpha \)-2GYNRs. This work would provide a new scheme for designing graphyne-based spintronics devices.

Graphic abstract

中文翻译：

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硼掺杂调节Z字形$$ \ upalpha $$α-2石墨烯纳米带的自旋依赖性电子结构和输运性质

摘要

我们通过使用第一原理非平衡格林定律研究了硼（B）原子掺杂的之字形\（\ upalpha \）- 2石墨烯纳米带（Z \（\ upalpha \）- 2GYNRs）的电子结构和自旋依赖性输运性质。功能方法。我们观察到自旋极化的半金属电子结构，其边缘处有一个乙炔（sp杂化）碳，该碳被硼取代。我们还计算了自旋相关的传输特性，并观察了单向和双向自旋过滤效果。我们的结果表明，硼取代是调节Z \（\ upalpha \）自旋相关电子性质的有效方法-2GYNRs。这项工作将为设计基于石墨烯的自旋电子器件提供一种新的方案。

图形摘要