Citation: Qian Gao, Lifu Zhang, Caiyan Zheng, Shulai Lei, Shujuan Li, Zhenpeng Hu. HSH-C₁₀: A new quasi-2D carbon allotrope with a honeycomb-star-honeycomb lattice[J]. Chinese Chemical Letters, ;2022, 33(8): 3941-3946. doi: 10.1016/j.cclet.2021.11.027 shu

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

Qian Gao ^a ,
Lifu Zhang ^a ,
Caiyan Zheng ^a ,
Shulai Lei ^{b, *,} ,
Shujuan Li ^{b, c} ,
Zhenpeng Hu ^{a, *,}

a.
School of Physics, Nankai University, Tianjin 300071, China
b.
Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, China
c.
Institute of Mathematics, Free University of Berlin, Arnimallee 6, Berlin D-14195, Germany

sllei@hbuas.edu.cn

zphu@nankai.edu.cn

Received Date: 18 August 2021
Revised Date: 12 October 2021
Accepted Date: 4 November 2021
Available Online: 11 November 2021

Figures(5)

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 honeycomb-star-honeycomb (HSH) lattice based on first-principles calculations. A carbon allotrope named HSH-C₁₀ 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-C₁₀ 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.
- Carbon allotrope,
- Two-dimensional lattice,
- Charge-shift bond,
- Flat band,
- First-principles
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HSH-C10: A new quasi-2D carbon allotrope with a honeycomb-star-honeycomb lattice

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