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    Strain-independent negative Poisson's ratio in layered transition metal borides

    Haojie Hu1,*, Qiong Peng1,*,†, Junfei Ding1, Jian Zhou2, Xiaosi Qi1,‡, and Zhimei Sun2,§

    • *These authors contributed equally to this work.
    • †Contact author: qpeng@gzu.edu.cn
    • ‡Contact author: xsqi@gzu.edu.cn
    • §Contact author: zmsun@buaa.edu.cn

    Phys. Rev. B 112, 064105 – Published 11 August, 2025

    DOI: https://doi.org/10.1103/pdq8-9wd5

    Abstract

    Two-dimensional transition metal borides (MBenes), with orthorhombic crystals and wrinkled B-TM-B bonding networks, emerge as promising candidates for negative Poisson's ratio (NPR) materials. However, the electronic-structural synergy governing NPR in these metallic systems remains elusive. Here, using density functional theory calculations, we uncover an intrinsic strain-independent NPR in Ti2B2 MBene (ν=−0.10 at θ=45∘), maintaining across 0–30% strain—surpassing black phosphorus (ν=−0.027) and graphene (strain-dependent NPR>18%). A mechanistic descriptor is established, quantifying NPR dependence on transition metal's electron affinity, electronegativity, and valence electron count. The NPR originates from synergistic wrinkle B-Ti-B bond-angle expansion and strong p−d orbital hybridization. Remarkably, Cu doping further enhances the NPR of Ti2B2 to −0.25 via size effect and electronic modulation, enabling its potential applications for mechanically adaptive electronics and cyclic deformation-resistant Li-air battery electrodes.

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