Recently, a novel carbon based nanomaterial, boron-graphdiyne (BGDY) was experimentally realized through a bottom-to-up synthetic strategy, which is a $\pi$-conjugated structure comprised of all sp-hybridized carbon skeleton and boron heteroatoms in a well-organized two-dimensional (2D) molecular plane, and has been demonstrated to exhibit good semiconducting properties with excellent conductivity. The successful synthesis of this new graphyne material consequently raise the importance of the evaluation of its intrinsic properties, especially the electronic transport properties. In this paper, we firstly investigate the geometry and electronic structure of BGDY sheet based on density functional theory (DFT) calculations, then combined with the Boltzmann transport equation with relaxation time approximation, we predict its charge mobility. It's found that monolayer BGDY is a direct band-gap semiconductor with a moderate bandgap of about 1.26 eV, more importantly, both the electron and hole mobilities are isotopic and high, especially, the electron mobilities can approach as high as 10⁵ cm² V⁻¹ s⁻¹. Furthermore, we report the energy band gaps and carrier mobilities of two types of BGYD nanoribbons, called zigzag and armchair nanoribbons. Our numerical calculations show that all the nanoribbons showing semiconducting property and their mobilities are comparable to or even larger than that of BGDY sheet.

最近，通过自下而上的合成策略，通过实验实现了一种新型的碳基纳米材料硼-石墨二炔（BGDY）。 $\pi$所有sp组成的共轭结构-杂化的碳骨架和硼杂原子在组织良好的二维（2D）分子平面中，并已证明具有良好的半导体性能和出色的导电性。因此，这种新的石墨烯材料的成功合成提高了对其内在性能，尤其是电子传输性能进行评估的重要性。本文首先基于密度泛函理论（DFT）计算研究了BGDY片材的几何结构和电子结构，然后结合具有弛豫时间近似的玻尔兹曼输运方程，预测了其电荷迁移率。已经发现，单层BGDY是一种直接的带隙半导体，其带隙约为1.26 eV，更重要的是，电子和空穴迁移率都是同位素且很高，特别是，⁵  cm ²  V ^-1  s ^-1。此外，我们报告了两种类型的BGYD纳米带（之字形和扶手椅状纳米带）的能带隙和载流子迁移率。我们的数值计算表明，所有显示出半导体性能及其迁移率的纳米带都可以与BGDY片相媲美甚至更大。