Abstract
Theoretical investigations of a two-dimensional (2D) metastable carbon allotrope, termed as hP-C23-2D, were proposed by a first-principles study. It is composed of trigons, pentagons, and hexagons to form small hollow spheres and displays a porous sp2-sp3 network. To further analyze its energetic, dynamic, thermal and mechanical stability, the theoretical analysis of the total energy, the phonon dispersion, ab initio molecular dynamics (AIMD) simulations and elastic constants are also preformed to confirm, respectively. The calculated in-plane stiffness is larger than graphene. Additionally, hP-C23-2D can withstand when the temperature is up to 1000 K, analyzed by AIMD simulations. Furthermore, hP-C23-2D is an indirect semiconductor and its band gap is 4.36 eV obtained by HSE06 functional. Thus, hP-C23-2D may possess potential porous absorption, mechanical and electronic applications.
Published Version
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