First Principles Study of Surface Properties for Silicon Carbide-Derived Structures

Abstract:

Using first-principles ultra-soft pseudo-potential approach of the plane wave based on the density functional theory (DFT), we investigated the surface properties for silicon carbide-derived structure (i.e. SiCDS). The calculated results show that, movement of C and Si atoms caused by Si removal results in surface structural changing, and a nanoporous surface feature can be observed on the SiCDS surfaces when more Si atoms are removed. The mulliken population analysis indicates that the Si removal leads to the stronger chemical bonds between C–Si and the formation of new stronger chemical bands between C–C. From the density of states, as the Si removal proportion increases, C2p becomes gradually dominant in the SiCDS surface state electrons. Moreover, the Si removal leads to evidently different band gaps, indicating that the conductivity for SiCDS surface structures can be adjusted through the Si removal.

• Periodical: Advanced Materials Research (Volumes 433-440)
• Pages: 306-312
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.433-440.306
• Online since: January 2012
• Authors: Hong Ge Liu, Rui Jun Zhang, Hong Yan Jin, Qiu Xiang Liu
• Keywords: First Principle Study, Silicon Carbide-Derived Structure, Structural Change, Surface Properties

References

[1] Y. Gogotsi, S. Welz, D.A. Ersoy, M.J. McNallan. Nature. 411 (2001) 283–7.

[2] S. Welz, M.J. McNallan, Y. Gogotsi. J. Mater. Process. Technol. 179 (2006) 11–22.

[3] G.N. Yushin, E.N. Hoffman, A. Nikitin, H.H. Ye, M.W. Barsoum, Y. Gogotsi. Carbon. 43 (2005) 2075–82.

[4] E.N. Hoffman, G.N. Yushin, B.G. Wendler, M.W. Barsoum, Y. Gogotsi. Mater. Chem. Phys. 112 (2008) 587–591.

[5] H.L. Wang, Q.M. Gao. Carbon. 47 (2009) 820–828.

[6] Z. Yang, Y. Xia, R. Mokaya. J Am Chem Soc. 129(2007) 1673–9.

[7] M. Käärik, M. Arulepp, M. Karelson, J. Leis. Carbon. 46 (2008) 1579–1587.

DOI: 10.1016/j.carbon.2008.07.003

[8] T. Thomberg, A. Jänes, E. Lust. J. Electroanal. Chem. 630 (2009) 55–62.

[9] A. Jänes , T. Thomberg, E. Lust. Carbon. 45 (2007) 2717–2722.

[10] A. Jänes, L. Permann, M. Arulepp, E. Lust. Electrochem. Commun. 6 (2004) 313–318.

[11] M. Seredych, C. Portet, Y. Gogotsi, J. Teresa. J. Bandosz. Colloid Interface Sci. 330 (2009) 60–66.

DOI: 10.1016/j.jcis.2008.10.022

[12] R.K. Dash, A. Nikitin, Y. Gogotsi. Micropor Mesopor Mater. 72 (2004) 203–8.

[13] R. Dash, J. Chmiola, G. Yushin, Y. Gogotsi, G. Laudisio, J. Singer, et al. Carbon. 44 (2006) 2489–97.

DOI: 10.1016/j.carbon.2006.04.035

[14] R.K. Dash, G. Yushin, Y. Gogotsi. Micropor Mesopor Mater. 86 (2005) 50–7.

[15] H.Y. Jin, R.J. Zhang, Q.X. Liu, Materials Letters 64 (2010) 1019-1021.

[16] M. Jochum, U. Werner-Zwanziger, J.W. Zwanziger. J Chem Phys. 128 (2008) 052304–10.

[17] J. Rose´n, J.M. Schneider, K. Larsson. Solid State Commun. 135 (2005) 90–4.

[18] D.L. Bryce, E.B. Bultz, D. Aebi. J Am Chem Soc. 130 (2008) 9282–92.

[19] W.D. Dou, J.B. Zhu, Q. Liao, H.J. Zhang, P.M. He, S.N. Bao. J Chem Phys. 128 (2008) 244706.

[20] Yun Li, Ling Ye, Xun Wang. Surface Science 600 (2006) 298–304.

[21] M.C. Payne, M.P. Teter, D.C. Allen, T.A. Arias, J.D. Joannopoulos. Rev Mod Phys. 64 (1992) 1045–97.

[22] P. Hohenberg, W. Kohn. Phys Rev (B). 136 (1964) 864–71.

[23] Fu Liu, Jicheng Zhou, Xiaochao Tan. ACTA PHYSICAL SINICA 58 (2009) 7821-05.

[24] D.M. Cerperley, B.J. Alder. Phys Rev Lett. 45 (1980) 566.

[25] B.G. Pfrommer, M. Cote, S.G. Louie, M.L. Cohen, J. Comput. Phys. 131 (1997) 133-140.

[26] A. Linares-Solano, D. Lozano-Castello´, M.A. Lillo-Ro´denas, D. Cazorla-Amoro´s, Chem. Phys. Carbon 30 (2007).

[27] S. Osswald, C. Portet, Y. Gogotsi. Journal of Solid State Chemistry 182 (2009) 1733–1741.

[28] Y.G. Gogotsi, P. Kofstad, K.G. Nickel, M. Yoshimura, Diamond Relat. Mater. 5 (2) (1996) 151–162.

[29] M.D. Segall, R. Shah, C.J. Pickard, M.C. Payne, Phys. Rev. B 54 (1996) 16317.

[30] B. Xiao, J. Feng, J.C. Chen, L. Yu, Chemical Physics Letters 448 (2007) 35–40.