A Three-Dimensional Dodecaphenylyne-Derived Carbon Allotrope with Anisotropic and Auxetic-Like Mechanical Behavior

TL;DR

This paper introduces a new 3D carbon allotrope, 3D-DPhyne, with unique anisotropic optical and mechanical properties, confirmed by first-principles calculations showing stability, metallicity, and auxetic-like behavior.

Contribution

The study presents a novel 3D carbon structure derived from dodecaphenylyne, demonstrating its stability and unique anisotropic and auxetic-like mechanical properties through comprehensive computational analysis.

Findings

Stable structure with formation energy -7.87 eV/atom.

Metallic electronic behavior with delocalized π-network.

Pronounced elastic anisotropy and auxetic-like Poisson's ratio responses.

Abstract

We introduce 3D-DPhyne, a novel three-dimensional (3D) carbon allotrope derived from the dodecaphenylyne framework, and investigate its structural, electronic, optical, and mechanical properties using first-principles calculations. The proposed structure forms a tetragonal, topologically complex network of four-, six-, and twelve-membered carbon rings with mixed sp/sp^2 hybridization and a formation energy of -7.87 eV/atom, comparable to other stable carbon allotropes. Phonon dispersion calculations show no imaginary modes, and ab initio molecular dynamics simulations at 1000~K confirm robust thermal stability without bond breaking. Electronic structure analysis reveals metallic character, with multiple bands crossing the Fermi level and dominant contributions from carbon p orbitals, consistent with a fully delocalized 3D $\pi$-conjugated network. The optical response is anisotropic, exhibiting strong absorption in the visible and ultraviolet regions and low reflectivity across a broad range of photon energies. Mechanical analysis reveals pronounced elastic anisotropy, with Young's modulus varying from approximately 40 to 490 GPa depending on direction. Poisson's ratio displays unconventional directional behavior, including auxetic-like responses.