Journal
JOURNAL OF APPLIED PHYSICS
Volume 120, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4965721
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Funding
- National Natural Science Foundation of China [11274089, 11304076, U1331116]
- Natural Science Foundation of Hebei Province [A2015205179]
- Science Foundation of Hebei Education Award for Distinguished Young Scholars [YQ2013008]
- Program for High-level Talents of Hebei Province [A201500118]
- 973 Project in China [2011CB606401]
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Based on the topologies proposed for zeolites, six metastable semiconductor carbon allotropes with band gaps of 2.72-3.89 eV are predicted using ab initio density functional calculations. The hardnesses of these allotropes are about 90%-94% that of diamond, indicating that they may be superhard materials. We also present simulated X-ray diffraction spectra of these new carbon allotropes to provide a basis for possible experimental observations and synthesis. These new carbon structures with a range of band gaps and with hardnesses comparable to diamond could be potential targets for the synthesis of hard and transparent materials. Published by AIP Publishing.
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