HSH-C10 : A new quasi-2D carbon allotrope with a honeycomb-star-honeycomb lattice

Two-dimensional (2D) materials with honeycomb, kagome or star lattice have been intensively studied because electrons in such lattices could give rise to exotic quantum effects. In order to improve structural diversity of 2D materials to achieve unique properties, here we propose a new quasi-2D honeycombstar-honeycomb (HSH) lattice based on first-principles calculations. A carbon allotrope named HSH-C-10 is designed with the HSH lattice, and its mechanical properties have been intensively investigated through total energy, phonon dispersion, ab initio molecular dynamic simulations, as well as elastic constants calculations. Besides the classical covalent bonds, there is an interesting charge-shift bond in this material from the chemical bonding analysis. Additionally, through the analysis of electronic structure, HSH-C-10 is predicted to be a semiconductor with a direct band gap of 2.89 eV, which could combine the desirable characteristics of honeycomb and star lattice. Importantly, by modulating coupling strength, a flat band near the Fermi level can be obtained in compounds HSH-C6Si4 and HSH-C6Ge4, which have potential applications in superconductivity. Insight into such mixed lattice would inspire new materials with properties we have yet to imagine. (C) 2022 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.

Automated summary

In this study, a novel quasi-two-dimensional material structure, HSH-C-10, is proposed based on first-principles calculations. The mechanical properties and electronic structure of HSH-C-10 are investigated, revealing unique properties and potential applications.