Twist angle, strain, corrugation and moire unit cell in twisted bi-layer graphene

IF 1.9 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-02-19 DOI:10.1088/1361-651x/ad2786

Veer Pal, 0009-0000-5435-5614Ajay1

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Abstract

Knowledge of the internal configuration of carbon atoms inside a moire unit cell of twisted bi-layer graphene (TBG) would enhance the accuracy of many-body quantum mechanical calculations related to TBG. This work put forward a comprehensive theoretical study of moire pattern in TBG, supported with computational analysis; which seek a mechanism to determine the internal configuration of carbon atoms inside a moire unit cell of TBG. This study first time establishes that all twist angles are commensurate twist angles which produce perfectly periodic commensurate moire patterns of TBG. It is also first time established that strain appearing in moire patterns of TBG can occur purely due to intrinsic reasons. Taking some insight from available experimental data related to TBG systems and conventional bi-layer graphene systems, a mathematical model is also presented for corrugation in TBG. Finally we present an universal algorithm to determine the internal configuration of carbon atoms inside a moire unit cell of TBG, which is first of its kind.

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扭曲双层石墨烯中的扭曲角、应变、波纹和摩尔单元格

了解扭曲双层石墨烯（TBG）摩尔单元内碳原子的内部构型将提高与 TBG 相关的多体量子力学计算的准确性。这项工作对 TBG 中的莫埃图案进行了全面的理论研究，并辅以计算分析，从而找到了确定 TBG 莫埃单元内碳原子内部构型的机制。这项研究首次确定了所有扭转角都是相称扭转角，从而产生了完全周期性的 TBG 相称摩尔纹。研究还首次证实，TBG 摩尔图形中出现的应变可能完全是由于内在原因造成的。通过对现有 TBG 系统和传统双层石墨烯系统相关实验数据的深入了解，我们还提出了 TBG 波纹的数学模型。最后，我们首次提出了一种通用算法，用于确定 TBG 摩尔单元内碳原子的内部构型。

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来源期刊

Modelling and Simulation in Materials Science and Engineering 工程技术-材料科学：综合

CiteScore

3.30

自引率

5.60%

发文量

审稿时长

1.7 months

期刊介绍： Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.