Electronic structures and quantum capacitance of twisted mixed-dimensional van der Waals heterostructures of graphene/C2H based on tight-binding model

IF 4.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Baojuan Xin, Boyan Li, Wen Yang, Luyan Li, Hong Dong, Yahui Cheng, Hui Liu, Wei-Hua Wang, Feng Lu
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Abstract

Constructing twisted mixed dimensional graphene-based van der Waals heterostructure (vdWH) is an effective strategy to manipulate the electronic structures and improve the quantum capacitance (C q) of graphene. In this work, mixed dimensional vdWH of graphene/C2H has been proposed owing to similar Dirac semimetal character of one-dimensional C2H with that of graphene. Meanwhile, the influence of twisting angle (θ) and interlayer interaction strength on the electronic structures and the C q of the MD vdWH are systemically explored based on tight binding model. With the fitted hopping integral parameters, it is found that the linear dispersion of the graphene is basically preserved but the bandwidth is decreased with modulating twisting angle and interlayer interaction, and the C q of mixed dimensional vdWH is improved 5–19 times compared with graphene at zero bias. Moreover, the compressed strain could enhance the C q of mixed dimensional vdWH to 74.57 μF cm−2 at zero bias and broaden the low working voltage window of mixed-dimensional vdWH with considerable C q. Our results provide suitable tight-binding model parameters and theoretical guidance for exploring the twisted MD vdWH of graphene/C2H and offer an effective strategy to modulate the electronic structures and the C q of graphene through constructing the MD vdWH.
基于紧密结合模型的石墨烯/C2H 扭曲混维范德华异质结构的电子结构和量子电容
构建基于石墨烯的扭曲混合维范德华异质结构(vdWH)是操纵电子结构和提高石墨烯量子电容(Cq)的有效策略。由于一维 C2H 与石墨烯具有相似的狄拉克半金属特性,本研究提出了石墨烯/C2H 混合维范德华异质结构。同时,基于紧密结合模型,系统地探讨了扭转角(θ)和层间相互作用强度对 MD vdWH 电子结构和 Cq 的影响。通过拟合跳频积分参数,发现石墨烯的线性色散基本保持不变,但带宽随扭转角和层间相互作用的调节而减小,混合维 vdWH 的 Cq 在零偏压下比石墨烯提高了 5-19 倍。此外,在零偏压下,压缩应变可将混合维 vdWH 的 Cq 提高到 74.57 μF cm-2,并以可观的 Cq 拓宽了混合维 vdWH 的低工作电压窗口。我们的研究结果为探索石墨烯/C2H 的扭曲 MD vdWH 提供了合适的紧密结合模型参数和理论指导,并为通过构建 MD vdWH 来调控石墨烯的电子结构和 Cq 提供了有效的策略。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
2D Materials
2D Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
10.70
自引率
5.50%
发文量
138
审稿时长
1.5 months
期刊介绍: 2D Materials is a multidisciplinary, electronic-only journal devoted to publishing fundamental and applied research of the highest quality and impact covering all aspects of graphene and related two-dimensional materials.
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