School of Physics, Nankai University, Tianjin 300071 National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093
Prediction of a Low-Dense BC2N Phase
SHAO Xi**
School of Physics, Nankai University, Tianjin 300071 National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093
摘要We predict a low-dense phase of ternary boron-carbon-nitrogen compound with a cubic symmetry, named as ld−BC2N. Crystal and electronic structures are studied by the ab initio pseudopotential density functional method. Lattice constant, electronic band structure and density of state as well as the phonon spectrum of ld−BC2N are calculated. Our results show that ld−BC2N is an indirect gap semiconductor with a band gap of 3.6 eV, a theoretical Vickers hardness of 67.5 GPa and the bulk modulus of 280 GPa suggest that ld−BC2N is a superhard material which has low elastic moduli and high hardness compared with cubic BN.
Abstract：We predict a low-dense phase of ternary boron-carbon-nitrogen compound with a cubic symmetry, named as ld−BC2N. Crystal and electronic structures are studied by the ab initio pseudopotential density functional method. Lattice constant, electronic band structure and density of state as well as the phonon spectrum of ld−BC2N are calculated. Our results show that ld−BC2N is an indirect gap semiconductor with a band gap of 3.6 eV, a theoretical Vickers hardness of 67.5 GPa and the bulk modulus of 280 GPa suggest that ld−BC2N is a superhard material which has low elastic moduli and high hardness compared with cubic BN.
[1] Haines J, Leger J M and Bocquillon G 2001 Annu. Rev. Mater. Res. 31 1
[2] He J L, Guo L C, Yu D L, Liu R P, Tian Y J and Wang H T 2004 Appl. Phys. Lett. 85 5571
[3] Crowhurst J C, Goncharov A F, Sadigh B, Evans C L, Morrall P G, Ferreira J L and Nelson A J 2006 Science 311 1275
[4] Chung H Y, Weinberger M B, Levine J B, Kavner A, Yang J M, Tolbert S H and Kaner R B 2007 Science 316 436
[5] Liu A Y and Cohen M L 1989 Science 245 841
[6] Solozhenko V L, Kurakevych O O andrault D, Godec Y L and Mezouar M 2009 Phys. Rev. Lett. 102 015506
[7] Shao X 2010 Chin. Phys. Lett. 27 016101
[8] Hubert H, Devouard B, Garvie L J, Keeffe M O, Buseck P R, Petuskey W T and McMillan P F 1998 Nature 391 376
[9] Solozhenko V L andrault D, Fiquet G, Mezouar M and Rubie D 2001 Appl. Phys. Lett. 78 1385
[10] Zhao Y, He D W, Daemen L L, Schwarz R B, Zhu Y, Bish D L, Huang J, Zhang J, Shen G, Qian J and Zerda T W 2002 J. Mater. Res. 17 3139
[11] Oganov A R, Chen J, Gatti C, Ma Y, Ma Y, Glass C W, Liu Z, Yu T, Kurakevych O O and Solozhenko V L 2009 Nature 457 863
[12] Zhou X F, Qian G R, Dong X, Zhang L, Tian Y and Wang H T 2010 Phys. Rev. B 82 134126
[13] Sun G, Liu Z Y, He J L, Yu D L and Tian Y J 2007 Chin. Phys. Lett. 24 1092
[14] Liu Z, He J, Yang J, Guo X, Sun H, Wang H T, Wu E and Tian Y 2006 Phys. Rev. B 73 172101
[15] Zinin P V, Ming L C, Kudryashov I, Konishi N and Sharma S K 2007 J. Raman Spectrosc. 38 1362
[16] Xu L, Zhao Z, Wang L M, Xu B, He J, Liu Z and Tian Y 2010 J. Phys. Chem. C 114 22688
[17] Zhang R Q, Chan K S, Cheung H F and Lee S T 1999 Appl. Phys. Lett. 75 2259
[18] Sun H, Jhi S H, Roundy D, Cohen M L and Louie S G 2001 Phys. Rev. B 64 094108
[19] Zhou X F, Sun J, Fan Y X, Chen J, Wang H T, Guo X, He J and Tian Y 2007 Phys. Rev. B 76 100101(R)
[20] Zhou X F, Sun J, Qian G R, Guo X, Liu Z, Tian Y and Wang H T 2009 J. Appl. Phys. 105 093521
[21] Li Q, Wang M, Oganov A R, Cui T, Ma Y and Zou G 2009 J. Appl. Phys. 105 053514
[22] Mattesini M and Matar S F 2001 Comput. Mater. Sci. 20 107
[23] Sun J, Zhou X F, Qian G R, Chen J, Fan Y X, Wang H T, Guo X J, He J L, Liu Z Y and Tian Y J 2006 Appl. Phys. Lett. 89 151911
[24] Chemla D S 1971 Phys. Rev. Lett. 26 1441
[25] Luo X G, Guo X J, Wu Q H, Hu Q K, Liu Z Y, He J L, Yu D L and Tian Y J 2007 Phys. Rev. B 76 094103
[26] Gao F M, He J L, Wu E D, Liu S M, Yu D L, Li D C, Zhang S Y and Tian Y J 2003 Phys. Rev. Lett. 91 015502
[27] Matyushenko N N, Strel'nitskiœ V E and Gusev V A 1981 Kristallografiya 26 484
Matyushenko N N, Strel'nitskiœ V E and Gusev V A 1981 Sov. Phys. Crystallogr. 26 274
[28] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
[29] Mattesini M, Ahuja R and Johansson B 2003 Phys. Rev. B 68 184108
[30] He J L, Wu E D, Wang H T, Liu R P and Tian Y J 2005 Phys. Rev. Lett. 94 015504
[31] Knittle E, Wentzcovitch R M, Jeanloz R and Cohen M L 1989 Nature 337 349
[32] Zhou X F, Dong X, Qian G R, Zhang L, Tian Y and Wang H T 2010 Phys. Rev. B 82 060102(R)
2011, Vol. 28 
