B–C–N Compounds with Mixed Hybridization of sp2-Like and sp3-Like Bonds
LUO Xiao-Guang1, HE Ju-Long2
1Department of Electronics, College of Information Technical Science, Nankai University, Tianjin 300071 2State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
B–C–N Compounds with Mixed Hybridization of sp2-Like and sp3-Like Bonds
LUO Xiao-Guang1, HE Ju-Long2
1Department of Electronics, College of Information Technical Science, Nankai University, Tianjin 300071 2State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
摘要We perform first-principles calculations of the structural and electronic properties of hypothetical bc6-BC4N and N-substituted bc6-BC4N, which are derived from a body−center-cubic carbon structure. Our calculations show that the former is a semiconductor with an indirect band gap of 0.91 eV and the latter is metallic. The calculated bond length, bond population, and charge density of N-substituted bc6-BC4N indicate that one C−N bond has been broken after N-substitution, which means that the structure contains a mixed hybridization of sp2-like and sp3-like bonds. At the pressure above 100 GPa, the structure changes to a pure sp3-like hybridization.
Abstract：We perform first-principles calculations of the structural and electronic properties of hypothetical bc6-BC4N and N-substituted bc6-BC4N, which are derived from a body−center-cubic carbon structure. Our calculations show that the former is a semiconductor with an indirect band gap of 0.91 eV and the latter is metallic. The calculated bond length, bond population, and charge density of N-substituted bc6-BC4N indicate that one C−N bond has been broken after N-substitution, which means that the structure contains a mixed hybridization of sp2-like and sp3-like bonds. At the pressure above 100 GPa, the structure changes to a pure sp3-like hybridization.
LUO Xiao-Guang1, HE Ju-Long2. B–C–N Compounds with Mixed Hybridization of sp2-Like and sp3-Like Bonds[J]. 中国物理快报, 2012, 29(3): 36104-036104.
LUO Xiao-Guang, HE Ju-Long. B–C–N Compounds with Mixed Hybridization of sp2-Like and sp3-Like Bonds. Chin. Phys. Lett., 2012, 29(3): 36104-036104.
[1] Nicolich J P, Hofer F, Brey G and Riedel R 2001 J. Am. Ceram. Soc. 84 279
[2] Wu Q H, Liu Z Y, Hu Q K, Li H, He J L, Yu D L, Li D C and Tian Y J 2006 J. Phys.: Condens. Matter 18 9519
[3] Li M, Lin P, Gao Y and Gao C X 2010 J. Appl. Phys. 107 073508
[4] Solozhenko V L, Andrault D, Fiquet G, Mezouar M and Rubie D C 2001 Appl. Phys. Lett. 78 1385
[5] Zhao Y, He D W, Daemen L L, Shen T D, 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
[6] Tkachev S N, Solozhenko V L, Zinin P V, Manghnani M H and Ming L C 2003 Phys. Rev. B 68 052104
[7] Dong H N, He D W, Duffy T S and Zhao Y S 2009 Phys. Rev. B 79 014105
[8] Solozhenko V L, Dub S N and Novikov N V 2001 Diamond Relat. Mater. 10 2228
[9] Hubble H W, Kudryashov I, Solozhenko V L, Zinin P V, Sharma S K and Ming L C 2004 J. Raman Spectrosc. 35 822
[10] Pan Z C, Sun H and Chen C F 2006 Phys. Rev. B 73 193304
[11] Luo X G, Liu Z Y, Guo X J, He J L, Yu D L, Tian Y J, Sun J and Wang H T 2006 Chin. Phys. Lett. 23 2175
[12] Sun H, Jhi S H, Roundy D, Cohen M L and Louie S G 2001 Phys. Rev. B 64 094108
[13] Chen S Y, Gong X G and Wei S H 2007 Phys. Rev. Lett. 98 015502
[14] Chen S Y, Gong X G and Wei S H 2008 Phys. Rev. B 77 014113
[15] Zhou X F, Sun J, Qian Q R, Guo X J, Liu Z Y, Tian Y J and Wang H T 2009 J. Appl. Phys. 105 093521
[16] Luo X G, Zhou X F, Liu Z Y, He J L, Xu B, Yu D L, Wang H T and Tian Y J 2008 J. Phys. Chem. C 112 9516
[17] Luo X G, Guo X J, Liu Z Y, He J L, Yu D L, Xu B, Tian Y J and Wang H T 2007 Phys. Rev. B 76 092107
[18] Luo X G, Guo X J, Xu B, Wu Q H, Hu Q K, Liu Z Y, He J L, Yu D L, Tian Y J and Wang H T 2007 Phys. Rev. B 76 094103
[19] Li Q, Wang M, Oganov A R, Cui T, Ma Y M and Zou G 2009 J. Appl. Phys. 105 053514
[20] Tateyama Y, Ogitsu T, Kusakabe K, Tsuneyuki S and Itoh S 1997 Phys. Rev. B 55 10161
[21] Pan Z C, Sun H and Chen C F 2004 Phys. Rev. B 70 174115
[22] Umemoto K, Saito S, Berber S and Tomanek D 2001 Phys. Rev. B 64 193409
[23] Kuc A and Seifert G 2006 Phys. Rev. B 74 214104
[24] Ribeiro F J, Tangney P, Louie S G and Cohen M L 2005 Phys. Rev. B 72 214109
[25] Ribeiro F J, Tangney P, Louie S G and Cohen M L 2006 Phys. Rev. B 74 172101
[26] Olszyna A, KonwerskaHrabowska J and Lisicki M 1997 Diamond Relat. Mater. 6 617
[27] Wang J B, Zhong X L, Zhang C Y, Huang B Q and Yang G W 2003 J. Mater. Res. 18 2774
2012, Vol. 29 
