N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne lattices: First-principles investigation of mechanical, optical and electronic properties

TL;DR

This study predicts and analyzes novel N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne 2D lattices, revealing their stability, mechanical strength, semiconducting nature, and optical properties, highlighting their potential for advanced nanoelectronics and energy storage.

Contribution

The paper introduces new N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne lattices and investigates their properties using first-principles simulations, expanding the understanding of these materials.

Findings

The predicted lattices are thermally stable.

They exhibit high tensile strength or stretchability.

They have semiconducting electronic properties and visible to IR optical absorption.

Abstract

Graphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices, with outstanding physics and excellent application prospects for advanced technologies, like nanoelectronics and energy storage systems. During the last year, B- and N-graphdiyne nanomembranes were experimentally realized. Motivated by the latest experimental advances, in this work we predicted novel N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne 2D lattices. We then conducted density functional theory simulations to obtain the energy minimized structures and explore the mechanical, thermal stability, electronic and optical characteristics of these novel porous nanosheets. Acquired theoretical results reveal that the predicted carbon-based lattices are thermally stable. It was moreover found that these novel 2D nanostructures can exhibit remarkably high tensile strengths or stretchability. The electronic structure analysis reveals semiconducting electronic character for the predicted monolayers. Moreover, the optical results indicate that the first absorption peaks of the imaginary part of the dielectric function for these novel porous lattices along the in-plane directions are in the visible, IR and near-IR (NIR) range of light. This work highlights the outstanding properties of graphdiyne/graphyne lattices and recommends them as promising candidates to design stretchable energy storage and nanoelectronics systems.