Moiré-diamond formed via interlayer covalent transition in twisted multilayer graphene under compression

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2025-03-04 DOI:10.1016/j.diamond.2025.112161

Yaomin Li, Bin Zhang

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Abstract

Moiré lattice reconstruction and interlayer covalent transition in twisted multilayer graphene under uniaxial compression is investigated by density functional theory (DFT). Results show that the Moiré superlattice undergoes local rotational reconstruction amidst in-plane anisotropic strain induced by perpendicular pressure, coupled with shear effects at Moiré interference regions, prompting interlayer charge redistribution, which triggers a covalent bonding transition and forms a sp³ hybridized phase with Moiré periodicity, Moiré-diamond (m-dia). The m-dia exhibits a modulus, comparable to diamond, displays anisotropic characteristics, theoretical hardness up to 90.6 GPa, with tensile strength reaching 88.5 GPa. Meanwhile, large-scale molecular dynamics simulations reveal the coexistence of brittleness and ductility, attributed to pre-existing stress concentrated at Moiré periodic boundaries and the propagation of localized structural collapse. Evaluation of electrical properties confirms m-dia as a semiconductor, boasting an indirect bandgap of 5.44 eV (HSE06). These findings redefine the mechanical and electrostatic potential of Moiré-engineered superlattices, offering insight into how twist and pressure drive novel lattice architectures and functional properties in carbon systems.

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.