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    Statistical study of atomic, electronic, and mechanical properties of amorphous graphene

    Jun Chai1,2,*, Mingping He1, Hangjia Shen1, Pan Liu3, Jia Zhang2, and Yi-Yang Sun4,†

    • *Contact author: chaijun@qzc.edu.cn
    • †Contact author: yysun@mail.sic.ac.cn

    Phys. Rev. B 113, 054203 – Published 27 February, 2026

    DOI: https://doi.org/10.1103/xnq6-q61y

    Abstract

    Amorphous graphene (a-G), the disordered counterpart of crystalline graphene (c-G), holds promise for flexible electronics, catalysis, and energy storage, yet its atomic-scale structure and property origins remain elusive. Here, we introduce a helium potential-wall method within ab initio molecular dynamics accelerated by machine-learning force fields to enable stable melt-quench simulations of two-dimensional (2D) a-G. We generate 100 statistically representative models that ensure convergence of calculated properties. Structural analysis unveils a buckled, sp2-hybridized continuous random network dominated by five- to eight-membered rings, with a mean bond length of 1.43 Å and broadened bond-angle distributions mainly spanning 108∘–135∘. Electronically, disorder induces px/py mixing near the Fermi level, resulting in localized π states and a pronounced reduction of in-plane conductivity compared to crystalline graphene, as revealed by the Kubo-Greenwood formalism, with a consistent qualitative trend across representative configurations. Mechanically, ensemble-averaged stiffness yields a Young's modulus E¯≈315 N/m (∼7% lower than c-G) and shear modulus G¯≈133 N/m (∼10% lower), indicating a disorder-induced flexibilization of the network and macroscopic in-plane isotropy. This framework elucidates disorder's role in governing a-G properties and provides a transferable protocol for exploring other 2D amorphous materials.

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