tP40 carbon: A novel superhard carbon allotrope*

Abstract

In this work, a novel carbon allotrope tP40 carbon with space group P4/mmm is proposed. The structural stability, mechanical properties, elastic anisotropy, and electronic properties of tP40 carbon are investigated systematically by using density functional theory (DFT). The calculated elastic constants and phonon dispersion spectra indicate that the tP40 phase is a metastable carbon phase with mechanical stability and dynamic stability. The B/G ratio indicates that tP40 carbon is brittle from 0 GPa to 60 GPa, while tP40 carbon is ductile from 70 GPa to 100 GPa. Additionally, the anisotropic factors and the directional dependence of the Poisson’s ratio, shear modulus, and Young’s modulus of tP40 carbon at different pressures are estimated and plotted, suggesting that the tP40 carbon is elastically anisotropic. The calculated hardness values of tP40 carbon are 44.0 GPa and 40.2 GPa obtained by using Lyakhov–Oganov’s model and Chen’s model, respectively, which means that the tP40 carbon can be considered as a superhard material. The electronic band gap within Heyd–Scuseria–Ernzerhof hybrid functional (HSE06) is 4.130 eV, and it is found that the tP40 carbon is an indirect and wider band gap semiconductor material.