N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries

TL;DR

This study uses first-principles simulations to explore the properties of novel triphenylene-graphdiyne monolayers, revealing their potential as stable, semiconducting materials with high capacity as anodes in Li-ion batteries.

Contribution

It predicts the mechanical, electronic, optical, and energy storage properties of N-, P-, As- TpG monolayers, introducing new 2D materials with promising applications in electronics and batteries.

Findings

TpG and its derivatives exhibit outstanding thermal stability.

Monolayer TpG, As-TpG, P-TpG, and N-TpG are semiconductors with direct band gaps.

P-TpG and N-TpG show ultrahigh charge capacities of 1979 and 2664 mAh/g.

Abstract

Since the first report of graphdiyne nanomembranes synthesis in 2010, different novel graphdiyne nanosheets have been fabricated. In a latest experimental advance, triphenylene-graphdiyne (TpG), a novel two-dimensional (2D) material was fabricated using the liquid/liquid interfacial method. In this study, we employed extensive first-principles simulations to investigate the mechanical/failure, thermal stability, electronic and optical properties of single-layer TpG. In addition, we predicted and explored the properties of nitrogenated-, phosphorated- and arsenicated-TpG monolayers. Our results reveal that TpG, N-TpG, P-TpG and As-TpG nanosheets can exhibit outstanding thermal stability. These nanomembranes moreover were found to yield linear elasticity with considerable tensile strengths. Notably, it was predicted that monolayer TpG, As-TpG, P-TpG and N-TpG show semiconducting electronic characters with direct band-gaps of 1.94 eV, 0.88 eV, 1.54 eV and 1.91 eV, respectively, along with highly attractive optical properties. We particularly analyzed the application prospect of these novel 2D materials as anodes for Li-ion batteries. Remarkably, P-TpG and N-TpG nanosheets were predicted to yield ultrahigh charge capacities of 1979 mAh/g and 2664 mAh/g, respectively, for Li-ions storage. The acquired results by this work suggest TpG based nanomembranes as highly promising candidates for the design of flexible nanoelectronics and energy storage devices.