Crystal Structure and Electronic Properties of Graphite-Like C₇N Phase from First-Principles Calculations

Abstract:

The structural and electronic properties of graphite-like C₇N compound have been calculated by using first-principles pseudopotential density functional method for ten possible C₇N configurations, which are deduced from graphite and hexagonal boron nitride unit cell. The calculated total energy results show that the configuration C₇N-I with AA stacking sequence along the c-axis based on hexagonal BN structure has been shown to be the most stable structure. From the calculated electronic band structures and electron density of states, the monolayer and bulk phase of C₇N are expected to show insulating and metal states, respectively. The graphite-like C₇N phases have been predicted to be a stable phase at ambient conditions by formation energy and elastic constant calculations. A critical pressure of about 41 GPa is expected for a synthesis of cubic C₇N phase from this graphite-like C₇N.

• Periodical: Advanced Materials Research (Volumes 268-270)
• Pages: 940-945
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.268-270.940
• Online since: July 2011
• Authors: Qian Ku Hu, Hai Yan Han, Hai Yan Wang, Qing Hua Wu
• Keywords: C₇N, Crystal Structure, Electronic Property, First-Principle Calculations

References

[1] C.E. Lowell: J Am. Ceram. Soc. Vol. 50 (1967), p.142.

[2] Y.J. Lee, Y. Uchiyama and L.R. Radovic: Carbon Vol. 42 (2004), p.2233.

[3] T. Shirasaki, A. Derré, M. Ménétrier, A. Tressaud and S. Flandrois : Carbon Vol. 38 (2000), p.1461.

DOI: 10.1016/s0008-6223(99)00279-1

[4] X.X. Wu and L.R. Radovic: J Phys. Chem. A Vol. 108 (2004), p.9180.

[5] Y. Ferro, A. Allouche, F. Marinelli and C. Brosset: Surf. Sci. Vol. 559 (2004), p.158.

[6] X.W. Sha, A.C. Cooper, W.H. Bailey III and H,S. Cheng: J Phys. Chem. C Vol. 114 (2010), p.3260.

[7] A. Marchand, in: Chemistry and Physics of Carbon, edited by P.L. Walker, Jr, Marcel Dekker, New York, Vol. 7 (1971), p.155.

[8] T. Sekine, H. Kanda, Y. Bando, M. Yokoyama and K. Hojou: J. Mater. Sci. Lett. Vol. 9 (1990), p.1376.

[9] J. Kouvetakis, R.B. Kaner, M.L. Sattler and N. Bartlett: J Chem. Soc. Chem. Commun. Vol. 24 (1986), p.1758.

[10] J. Kouvetakis, T. Sasaki, C. Shen, R. Hagiwara, M. Lerner, K.M. Krishman and N. Bartlett: Synth. Met. Vol. 34 (1989), p.1.

[11] A.Y. Liu and M.L. Cohen: Science Vol. 245 (1989), p.841.

[12] D.M. Teter and R.J. Hemley: Science Vol. 271 (1996), p.53.

[13] J.E. Lowther: Phys. Rev. B Vol. 59 (1999), p.11683.

[14] D.C. Cameron: Surf. Coat. Technol. Vol 169 (2003), p.245.

[15] S. Huang, K. Terakura, T. Ozaki, T. Ikeda, M. Boero, M. Oshima, J. Ozaki and S. Miyata: Phys. Rev. B Vol. 80 (2009), p.235410.

[16] X. Wang, K. Maeda, A. Thomas, K. Takanabe, G. Xin, J.M. Carlsson, K. Domen and M. Antonietti: Nature Materials Vol. 8 (2009), p.76.

[17] L. Pang, J. Bi, Y. Bai, Y. Qi, H. Zhu, C. Wang, J. Wu and C. Lu: Mater. Chem. Phys. Vol. 112 (2008), p.1124.

[18] J.H. Kaufman and S. Metin: Phys. Rev. B Vol. 39 (1989), p.13053.

[19] Z. Wu, Y. Yu and X. Liu: Appl. Phys. Lett. Vol. 68 (1996), p.1291.

[20] G. Sun, Z.Y. Liu, J.L. He, D.L. Yu and Y.J. Tian: Chin. Phys. Lett. Vol. 24 (2007), p.1092.

[21] J. Hales and A.S. Barnard: J. Phys.: Condens. Matter Vol. 21 (2009), p.144203.

[22] M. Cote and M. Cohen: Phys. Rev. B Vol. 55 (1997), p.5684.

[23] S. Mizuno, M. Fujita and K. Nakao: Synth. Met. Vol. 71 (1995), p.1869.

[24] E. Sandre, C.J. Pickard and C. Colliex: Chem. Phys. Lett. Vol. 325 (2000), p.53.

[25] M.D. Segall, P.L.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark and M.C. Payne: J. Phys.: Condens. Matter Vol. 14 (2002), p.2717.

DOI: 10.1088/0953-8984/14/11/301

[26] Q.K. Hu, Q.H. Wu, Y.M. Ma, L.J. Zhang, Z.Y. Liu, J.L. He, H. Sun, H.T. Wang and Y.J. Tian: Phys. Rev. B Vol. 73 (2006), p.214116.