C2/c-C32: A New Superhard sp3 Carbon Allotrope with Direct Band Gap |
| R. Yaoa, b, X. Jiab, X. Zhuc, M. Zhangd, Q. Weib
aFaculty of Science and Arts, China University of Petroleum-Beijing at Karamay, Karamay 834000, China bSchool of Physics, Xidian University, Xi'an 710071, China cSchool of Information, Guizhou University of Finance and Economics, Guiyang 550025, China dCollege of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji, 721016, China |
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| A new monoclinic carbon crystal with the space group C2/c was uncovered; its unit cell comprises 32 carbon (C32) atoms. This full sp3-bonded carbon phase is dynamically and mechanically stable. The results show that C2/c-C32 has excellent mechanical properties, with its shear modulus and Vickers hardness being 343 and 56 GPa, respectively. Based on the elastic anisotropic calculations, C2/c-C32 is confirmed to be an anisotropic material. Notably, C2/c-C32 has a direct band gap structure with a band gap of 2.50 eV. |
DOI:10.12693/APhysPolA.144.150 topics: carbon, superhard materials, mechanical properties |