Computational Structural and Mechanical Properties of Graphdiyne (GDY): A DFT-Based Investigation

https://doi.org/10.5281/zenodo.18656841

Abstract

Graphdiyne (GDY) is a 2D carbon allotrope consisting of sp–sp² atoms. It possesses great mechanical flexibility, strong π-conjugation, tunable electronic properties, and potential for advanced applications in nanoelectronics and energy. Here, we evaluated the structure and mechanical properties of GDY using Density Functional Theory (DFT) under the General Gradient Approximation (GGA-PBE) umbrella. Completed geometries optimization helps in the analysis of bond length distribution, calculation of elastic constants, and in-plane stiffness. The BFGS for quasi-Newton methods provided convergence optimization. Stress-strain analysis that we performed showed that mechanical properties of the GDY are moderately stiff (~120 N/m) and highly flexible in comparison to graphene. The unique diacetylenic linkages provide GDY with a the needed strength and stretchability for flexible devices. Literature synthesis indicates GDY has a semiconducting bandgap (0.46–0.78 eV) and remarkable stability in response to mechanical stress, confirming its multipurpose use in nanoelectronics, catalysis, and energy storage. In this computational study, GDY’s multifunctionality as a robust 2D material embodies the essence of the research, bridging a significant theoretical gap in its use to practical applications in flexible and thermoelectric material systems.