Journal
JOURNAL OF APPLIED PHYSICS
Volume 126, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5120376
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Funding
- National Natural Science Foundation of China (NNSFC) [61804120, 61974116]
- China Postdoctoral Science Foundation [2019TQ0243]
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Two novel superhard 3D sp(3) hybridized carbon allotropes (Cmmm-C-32 and P6/mmm-C-54) are proposed in this work through first-principles calculations. Both Cmmm-C-32 and P6/mmm-C-54 have a honeycomb structure. P6/mmm-C-54 shows a wide direct bandgap (3.564 eV), while Cmmm-C-32 shows an ultrawide indirect bandgap (5.051 eV), as determined using the HSE06 hybrid functional. The hardnesses of Cmmm-C-32 and P6/mmm-C-54 are 83.72 and 54.01 GPa, respectively, and their calculated ideal strengths further confirm their superhardness characteristics. P6/mmm-C-54 is isotropic in the (001) plane. The minimum thermal conductivities of Cmmm-C-32 and P6/mmm-C-54 are larger than those of diamond-C, illustrating that Cmmm-C-32 and P6/mmm-C-54 are potential semiconductor device materials. Published under license by AIP Publishing.
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