Coexistence of giant auxeticity and topological order in (=N, P, As, Sb, Bi)
Phys. Rev. Materials 10, 104004 – Published 13 October, 2026
DOI: https://doi.org/10.1103/qxp4-rg3f
Abstract
We report a family of two-dimensional (2D) rectangular (=N, P, As, Sb, Bi) materials that simultaneously exhibit topologically nontrivial properties and ultra-large, strain-sensitive negative Poisson's ratios (NPRs). According to first-principles calculations, the single layers (SLs) exhibit excellent mechanical, dynamic, and thermodynamic stability, with strongly anisotropic electronic structures and mechanical properties. At equilibrium, -Bi SL is a 2D topological insulator (TI), which has a PBE band gap of 0.06 eV and a HSE06 energy gap of 0.13 eV. Though -N, P, As, and Sb SLs are trivial insulators, biaxial tensile strain can trigger a topological phase transition, transforming them into 2D TIs. Mechanically, -P, As, Sb, and Bi SLs exhibit NPRs ranging from to , and all the SLs, including -N SL, show strongly strain-dependent in-plane and out-of-plane NPRs. Remarkably, the uniaxial compression along the armchair direction induces a giant out-of-plane NPR of in -P SL, far exceeding the NPR values in previously reported auxetic materials. Moreover, these SLs can withstand ultimate tensile strains along the zigzag direction ranging from to . The van der Waals layered 3D counterparts of also exhibit strong anisotropy and NPRs, with maximum magnitudes between and .