Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 198, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2021.110689
Keywords
Superhard materials; Carbon; Direct band gap
Categories
Funding
- Natural Science Foundation of China [11965005, 11964026]
- 111 Project [B17035]
- Natural Science Basic Research plan in Shaanxi Province of China [2020JM-186, 2020JM-621]
- Fundamental Research Funds for the Central Universities
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A new all-sp(3) hybridized orthorhombic superhard carbon phase Fmmm-C80 with direct band gap and low density has been discovered using CALYPSO code and first-principles calculations. It contains 80 carbon atoms in its unit cell and exhibits a calculated direct band gap of 4.11 eV, confirming its semiconducting nature. Additionally, Fmmm-C80 shows potential as a superhard carbon phase with a large Vickers hardness of 51 GPa.
A new all-sp(3) 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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