C20 − T carbon: a novel superhard sp3 carbon allotrope with large cavities

Abstract

Through first-principles calculations, we predict a new superhard carbon allotrope named C20 − T, which possesses a cubic T symmetry with space group No.198(P213). This new carbon allotrope has an all-sp3 hybridized bonding network with 20 atoms in its primitive unit cell. The dynamic, mechanical, and thermal stabilities of this new carbon phase at zero pressure are confirmed by using a variety of state-of-the-art theoretical calculations. Interestingly, despite the fact that C20 − T carbon has a porous structure with large cavities, our calculations identify its superhard properties with the Vickers hardness of 72.76 Gpa. The ideal tensile and shear strength of C20 − T carbon are calculated to be 71.1 and 55.2 GPa respectively, comparable to that of c-BN. Electronic band calculations reveal that this new carbon allotrope is a transparent insulator with an indirect band gap of 5.44 eV. These results broaden our understanding of superhard carbon allotropes.