Quantum phase structural stability and switching in twist-graphenes

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2024-06-20 DOI:10.1016/j.flatc.2024.100702

Iu.A. Melchakova , G.T. Oyeniyi , D.R. Engelgardt , S.P. Polyutov , P.V. Avramov

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Abstract

This study examines the electronic structure and potential energy surfaces of migration paths in various types of bilayer graphene. Using periodic boundary conditions, density functional theory (DFT), and the generalized gradient approximation (GGA) exchange–correlation functional, along with the nudged elastic band (NEB) method, to investigate the structural stability and dynamic equilibrium of twisted bilayer graphenes (TBGs) with twist angles of 13.2° and 21.8°. The results suggest that twist angles significantly impact atomic and electronic properties, including moiré patterns, superlattice periods, and interfragment distances, which in turn influence bilayer graphene strongly correlated electronic quantum states. This research elucidates the fundamental mechanisms of superlubricity and mutual migration pathways of graphene fragments in TBGs. The low migration barriers observed could facilitate transitions between different energy-related phases, which are determined by the lattice moiré patterns and the localization character of the electronic states, resulting in superlubricity. External mechanical factors may affect the quantum properties of TBGs, indicating potential applications in quantum computing and quantum sensing.

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扭转石墨烯的量子相结构稳定性和切换

本研究探讨了各种类型双层石墨烯中迁移路径的电子结构和势能面。利用周期边界条件、密度泛函理论（DFT）、广义梯度近似（GGA）交换相关函数以及裸弹带（NEB）方法，研究了扭曲角度为 13.2° 和 21.8° 的扭曲双层石墨烯（TBGs）的结构稳定性和动态平衡。研究结果表明，扭转角对原子和电子特性（包括摩尔纹、超晶格周期和碎片间距）有显著影响，进而影响双层石墨烯的强相关电子量子态。这项研究阐明了 TBG 中石墨烯片段超润滑性和相互迁移路径的基本机制。所观察到的低迁移壁垒可促进不同能量相关相之间的转变，而这些转变是由晶格摩尔纹和电子态的定位特性决定的，从而导致超润滑性。外部机械因素可能会影响 TBG 的量子特性，这预示着它在量子计算和量子传感方面的潜在应用。

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来源期刊

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)