Abstract
A new all-sp3 hybridized orthorhombic superhard carbon phase Fmmm-C80 (space group: Fmmm) with direct band gap and low density is uncovered by using CALYPSO code and first-principles calculations. The unit cell of Fmmm-C80 phase contains 80 carbon atoms, and its thermodynamic stability is confirmed by the phonon and molecular dynamics simulations. The semiconducting nature of the Fmmm-C80 was revealed by the calculated direct band gap of 4.11 eV. Also, Fmmm-C80 is found to be a potential superhard carbon phase for its large Vickers hardness of 51 GPa.
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