Using a structural search method in combination with first-principles calculations, we found lots of low energy 2D carbon allotropes and examined all possible Dirac points around their Fermi levels. Three amazing 2D Dirac carbon allotropes have been discovered, named as S-graphene, D-graphene and E-graphene. By analyzing the topology correlations among S-, T, net W graphene and graphene, we found that a general rule is valuable for constructing 2D carbon allotropes that are keen to possess Dirac cones in their electronic structures. Based on this rule, we have successfully designed many new 2D carbon allotropes possessing Dirac cones. Their energy order can be well described by an Ising-like model, and some allotropes are energetically more stable than those recently reported. The related electronic structures of these Dirac allotropes are anisotropy distinguished from those of graphene. Moreover, the fact that D- and E-graphene present Dirac cones suggests that sp hybridization or sp(3) hybridization could not suppress the emerging of Dirac features. Our results demonstrate that the Dirac cone and carrier linear dispersion is a very common feature in 2D carbon allotropes and can exist beyond the limitations of fundamental structure features of graphene.

Download full-text PDF

Source
http://dx.doi.org/10.1039/c3nr04463gDOI Listing

Publication Analysis

Top Keywords

carbon allotropes
24
dirac cones
12
dirac carbon
8
allotropes
8
dirac
8
electronic structures
8
carbon
6
graphene
5
dimensional dirac
4
allotropes graphene
4

Similar Publications

Computational analysis of linear chain of holey nanographene and their molecular characterizations.

J Mol Model

January 2025

PG & Research Department of Mathematics, Sanatana Dharma College, Kerala University, Alappuzha, Kerala, 688003, India.

Holey nanographene, an allotrope of carbon arranged in two dimensions, has gained remarkable attention as a nanomaterial with several potential uses in numerous industries, such as electronics, energy storage, healthcare, and environmental cleanup, because of its high carrier mobility, flexibility, transparency, high surface area, conductivity, and chemical stability. The fundamental holey nanographene is assembled in a linear form to create the holey nanographene chain (HNC) that is being discussed. To fully utilize it in various applications, it is essential to comprehend the basic ideas guiding its behavior at the nanoscale; for that, we find various topological indices for this holey nanographene chain using the cut method.

View Article and Find Full Text PDF

Given their molecular properties and electronic structure, graphyne and graphdiyne are promising materials with numerous applications in different fields of material science. Dehydrobenzoannules (DBAs) are candidates that can serve as building blocks for synthesizing and designing new 2D carbon allotropes; however, only a few graphynes have been produced on a practical scale. Herein, we present our investigation of three DBAs, which serve as a model to understand the relationship between the structure and property, contributing to 2D carbon allotropes' rational design and synthetic effort.

View Article and Find Full Text PDF

Hydroxyapatite (HAP) nano-coatings on titanium alloys (for example, Ti6Al4V) have been used for prosthetic orthopedic implants in recent decades due to their osseointegration, bioactivity, and biocompatibility. HAP is brittle with low mechanical strength and poor adhesion on metallic surfaces, which limits its durability and bioactivity. Surface modification techniques have alleviated the imperfection of biomaterials by coating the substrate.

View Article and Find Full Text PDF

Graphdiyne (GDY), which is composed of benzene rings and acetylene linkage units, is a new allotrope of carbon material. In particular, the large triangular pores of GDY, with a diameter of 5.4 Å, theoretically predict a higher lithium embedding density than traditional graphite anodes, making it a promising candidate for energy storage materials in lithium-ion (Li-ion) batteries.

View Article and Find Full Text PDF

Two-dimensional (2D) carbon allotropes, together with their binary and ternary counterparts, have attracted substantial research interest due to their peculiar geometries and properties. Among them, grapheneplus, a derivative of penta-graphene, has been proposed to exhibit unusual mechanical and electronic behaviour. In this work, we perform a comprehensive first-principles study on its isoelectronic and isostructural analogue, a grapheneplus-like BCN (gp-BCN) monolayer.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!