TH-graphyne: a new porous bidimensional carbon allotrope

Abstract

Graphyne and two-dimensional porous carbon-based materials have garnered significant attention due to their interesting structural characteristics and essential properties for new technological applications. Within this scope, this work investigates the structural, thermal, electronic, optical, and mechanical properties of a novel two-dimensional allotrope that combines triangular (T) and hexagonal (H) rings, connected by acetylenic linkages (graphyne-like), thus named TH-graphyne (TH-GY). This study comprehensively characterizes the proposed system's behavior using density functional theory, <i>ab initio</i> molecular dynamics, and classical reactive molecular dynamics simulations. Our results confirm the structural stability of TH-GY. AIMD simulations demonstrate the material's thermal stability at elevated temperatures, while phonon dispersions indicate its dynamical stability. Electronic band structure calculations show that the system is metallic. The analysis of optical properties reveals intense activity in the visible and UV regions, with pronounced anisotropy. A machine learning interatomic potentials model was developed for TH-GY and used to determine the mechanical behavior of the system, which exhibits Young's modulus ranging from 263 to 356 GPa, highlighting its flexibility. Classical reactive MD simulations elucidate the fracture behavior of TH-GY, revealing distinct fracture patterns and mechanical anisotropy.