Mechanical properties of metal decorated graphyne, graphyne-BN-yne, and BN-yne sheets

TL;DR

This study investigates the mechanical properties of metal-decorated graphyne, BN-yne, and graphyne-BN-yne sheets using DFT calculations, revealing significant variations in Young and Bulk moduli among different structures.

Contribution

It provides the first detailed DFT-based analysis of mechanical properties of metal-decorated graphyne and related structures, highlighting the effects of decoration on elasticity.

Findings

Pt decoration yields high Young and Bulk moduli in CC and BN-yne.

CC-BN-yne has approximately 80% of the Young and 77% of the Bulk moduli of pure structures.

Na decoration shows similar trends, with CC-BN-yne having the lowest mechanical moduli.

Abstract

In this paper, the mechanical properties of two-dimensional structures of metal decoration systems of simple graphyne (CC), analogous system of BN sheet (BN-yne), also the graphyne-BN sheet (CC-BN-yne) was investigated. The properties such as Young and Bulk moduli were studied using Energy-Strain correlation. We introduced calculations based on density functional theory (DFT); the generalized gradient approximation (GGA) framework was used in this regard. The results demonstrated very competitive values for Young and Bulk moduli of the Pt decorated CC and BN-yne. However, the CC-BN-yne structure defined around 80% of Young and 77% of Bulk values of that of pure structures. Also Na decorated ones were examined and the results showed the same trend for all three structures. The CC-BN-yne defined the lowest values for either Young or Bulk moduli.