Electronic structures and charge carrier mobilities of boron-graphdiyne sheet and nanoribbons
Electronic structures and charge carrier mobilities of boron-graphdiyne sheet and nanoribbons
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硼石墨二炔片和纳米带的电子结构和载流子迁移率
DOI：
10.1016/j.physe.2020.114354
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发表时间：
2020-10
期刊：
影响因子：
--
通讯作者：
Jijun Zhao
中科院分区：
文献类型：
--
作者：
Haifeng Wang;Yan Gao;Qingfang Li;Jijun Zhao
最近，一种新型的碳基纳米材料，硼石墨二炔（BGDY）是通过自下而上的合成策略实验实现的，它是一个π共轭结构，由所有sp-杂化的碳骨架和硼杂原子组成的一个有序的二维（2D）分子平面，并已被证明具有良好的半导体性能和优异的导电性。这种新型石墨炔材料的成功合成提高了评价其固有性质，特别是电子输运性质的重要性。本文首先基于密度泛函理论（DFT）研究了BGDY片的几何结构和电子结构，然后结合弛豫时间近似下的Boltzmann输运方程，预测了其电荷迁移率。结果表明，单层BGDY是一种直接带隙半导体，其禁带宽度约为1.26eV，更重要的是，其电子和空穴迁移率都是同位素的，并且很高，特别是电子迁移率可高达10（5）cm（2）V-1 s（-1）。此外，我们报告的能带隙和载流子迁移率的两种类型的BGYD纳米带，称为锯齿形和扶手椅纳米带。我们的数值计算表明，所有的纳米带显示半导体性质和它们的迁移率是可比的，甚至大于BGDY片。
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 10(5) cm(2) 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.
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DOI：
10.1038/s43586-022-00151-5
发表时间：
2014-03
期刊：
Nature Reviews Methods Primers
影响因子：
--
作者：
R. Gorbachev
通讯作者：
R. Gorbachev
影响因子：
3.7
作者：
Xiao-ming Wang;Shu-shen Lu
通讯作者：
Xiao-ming Wang;Shu-shen Lu
石墨烯中的载流子迁移率应该比石墨烯中的载流子迁移率更大：理论预测
影响因子：
5.7
作者：
Chen, Jianming;Xi, Jinyang;Shuai, Zhigang
通讯作者：
Shuai, Zhigang
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
石墨炔片和纳米带中的电子结构和载流子迁移率：理论预测
影响因子：
17.1
作者：
Long, Mengqiu;Tang, Ling;Shuai, Zhigang
通讯作者：
Shuai, Zhigang