Structural dependence of quantum transport properties on topological nodal-line semimetal bilayer borophene

IF 3.3 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Computational Materials Science Pub Date : 2025-03-01 Epub Date: 2025-02-16 DOI:10.1016/j.commatsci.2025.113757
C.J. Páez-González , C.E. Ardila-Gutiérrez , D.A. Bahamon
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Abstract

This work presents the electronic and transport properties of bilayer borophene nanoribbons. In the first part, a four-orbital tight-binding model is derived by fitting the ab initio band structure. The transport properties of armchair and zigzag bilayer borophene nanoribbons are then analyzed, both with and without periodic boundary conditions. In both scenarios, the nodal line causes conductance to increase with width and exhibit oscillations in narrow nanoribbons. Additionally, plots of current and charge density reveal that edge states have a more pronounced impact in narrower nanoribbons. Finally, uniaxial tensile strain is introduced as a tool to engineer the number of available transport channels.
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拓扑节点线半金属双层硼罗芬上量子输运性质的结构依赖
本文研究了双层硼罗芬纳米带的电子和输运性质。在第一部分中,通过从头开始拟合带结构,推导了一个四轨道紧密结合模型。然后分析了在有周期性边界条件和没有周期性边界条件下,扶手型和之字形双层硼罗芬纳米带的输运性质。在这两种情况下,节点线导致电导随宽度增加而增加,并在窄纳米带中表现出振荡。此外,电流和电荷密度图显示,在较窄的纳米带中,边缘状态的影响更为明显。最后,引入了单轴拉伸应变作为设计可用输送通道数量的工具。
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来源期刊
Computational Materials Science
Computational Materials Science 工程技术-材料科学:综合
CiteScore
6.50
自引率
6.10%
发文量
665
审稿时长
26 days
期刊介绍: The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
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