A novel sp2-sp3 hybridized orthorhombic BC2N (o-BC2N) structure (space group: Pmm2, No. 25) is investigated using first-principles calculations. O-BC2N is constructed from multi-layers of C sandwiched between two layers of BN along the c axis; this structure contains sp2- and sp3-hybridized B-C, C-C, and C-N bonds. The structural stability of o-BC2N is confirmed based on the calculation results for elastic constants and phonon dispersions. On the basis of the semi-empirical microscopic model, we speculate that the o-BC2N compound is a potential superhard material with a Vickers hardness of 41.2 GPa. Calculated results for electronic band structures, density of states (DOS) and partial DOS (PDOS) show that the o-BC2N crystal is metallic. The conducting electrons at the Fermi level are mostly from the 2p orbits of sp2-hybridized B4, N1, and Ci (i = 2, 3, 4, 6, 7, 8) atoms, with slight contribution from the sp3-hybridizd B2 atoms. Furthermore, the calculated electron orbits of the o-BC2N crystal demonstrate that the 2p orbits of the sp2-hybridized atoms overlapped and formed π bonds. The electrons can conduct through the π bonds along the orientation parallel to the [100] and [010] directions in different layers, and the basal planes were formed by B2-C3-C4 blocks, indicating that the o-BC2N possesses the fascinating electronic property of linear-planar metallicity.
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14 June 2017
Research Article|
June 08 2017
Superhard sp2-sp3 hybridized BC2N: A 3D crystal with 1D and 2D alternate metallicity
Yufei Gao;
Yufei Gao
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University
, Qinhuangdao 066004, Hebei Province, China
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Yingju Wu;
Yingju Wu
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University
, Qinhuangdao 066004, Hebei Province, China
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Quan Huang;
Quan Huang
2
Center for High Pressure Science and Technology Advanced Research
1690 Cailun Rd., Bldg. #6, Pudong, Shanghai 201203, People's Republic of China
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Mengdong Ma
;
Mengdong Ma
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University
, Qinhuangdao 066004, Hebei Province, China
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Yilong Pan;
Yilong Pan
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University
, Qinhuangdao 066004, Hebei Province, China
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Mei Xiong;
Mei Xiong
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University
, Qinhuangdao 066004, Hebei Province, China
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Zihe Li;
Zihe Li
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University
, Qinhuangdao 066004, Hebei Province, China
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Zhisheng Zhao;
Zhisheng Zhao
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University
, Qinhuangdao 066004, Hebei Province, China
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Julong He;
Julong He
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University
, Qinhuangdao 066004, Hebei Province, China
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Dongli Yu
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University
, Qinhuangdao 066004, Hebei Province, China
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a)
Email: [email protected]. Tel: + 86 13933565368.
J. Appl. Phys. 121, 225103 (2017)
Article history
Received:
February 24 2017
Accepted:
May 18 2017
Citation
Yufei Gao, Yingju Wu, Quan Huang, Mengdong Ma, Yilong Pan, Mei Xiong, Zihe Li, Zhisheng Zhao, Julong He, Dongli Yu; Superhard sp2-sp3 hybridized BC2N: A 3D crystal with 1D and 2D alternate metallicity. J. Appl. Phys. 14 June 2017; 121 (22): 225103. https://doi.org/10.1063/1.4984760
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