First Principles Studies on Structural, Electronic and Optical Properties of SnO₂

Abstract:

The structural, electronic, and optical properties of rutile-type SnO₂ are studied by plane-wave pseudopotential density functional theory (DFT) with GGA, LDA, B3LYP and PBE0 respectively. The computing results show that the band gap getting from PBE0 and B3LYP is much more consistent with the available experimental data than that from GGA and LDA, no matter what the latter use ultra-soft pseudopotential or norm conserving pseudopotential. However, the density of state, real part and imaginary part of dielectric function calculating from every type is basically similar in qualitative analysis.

• Periodical: Advanced Materials Research (Volume 900)
• Pages: 203-208
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.900.203
• Online since: February 2014
• Authors: Ting Ting Shao, Fu Chun Zhang*, Wei Hu Zhang
• Keywords: Density Functional Theory (DFT), Electronic Structure, First-Principle, Optical Property, SnO₂

References

[1] Batzill M, Katsiev K, James M, et al. Gas-phase-dependent properties of SnO2 (110), (100), and (101) single-crystal surfaces: Structure, composition, and electronic properties [J]. Physical ReviewB, 2005, 72: 165414- 20.

DOI: 10.1103/physrevb.72.165414

[2] M. Bataill, U. Diebold, Prog. Surf. Sci. 79(2005) 47.

[3] Chun-Mei Liu, Xiang-Rong Chen, Guang-Fu Ji. First-principles investigations on structural, elastic and electronic properties[J]. Computational Materials Science. 50(2011) 1571-1577.

DOI: 10.1016/j.commatsci.2010.12.018

[4] Y. He, J.F. Liu, W. Chen, et al. Phys. Rev. B 72 (2005) 212102.

[5] S.R. Shieh, A. Kubo, T.S. Duffy, et al. Phys. Rev. B 73 (2006)014105.

[6] J.L. Jacquemin, C. Alibert, G. Bordure, Solid State Commun. 12 (1972) 1295.

[7] P. Barbara, S.F. Matar, Comput. Mater. Sci. 10 (1998) 368.

[8] M. Meyer, G. Onida, A. Ponchel, L. Reining, Comput. Mater. Sci. 10 (1998) 319–324.

[9] L.A. Errico, Physica B 389 (2007) 140.

[10] G. Rahman, V.M. García-Suárez, S.C. Hong, Phys. Rev. B 78 (2008) 184404.

[11] Y. Li, W. Fan, H. Sun, X. Cheng, P. Li, X. Zhao, J. Hao, M. Jiang, J. Phys. Chem. A 114 (2010) 1052.

[12] Q.J. Liu, Z.T. Liu, L.P. Feng, Comput. Mater. Sci. 47 (2010) 1016.

[13] V. Milman, B. Winkler, J.A. White, C.J. Packard, M.C. Payne, E.V. Akhmatskaya, R.H. Nobes, Int. J. Quantum Chem. 77 (2000) 895.

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

[15] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.

[16] S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.

[17] A. Bouhemadou, Braz. J. Phys. 40 ( 2010) 52.

[18] Hettenbach MS, Weiss T, Barsan N, et al. STM, LEED and Photoemission Studies of SnO2(110)Surface and SnO2 Gas Sensors[J]. International Seminar on Semiconductor Gas Sensors, Ustron(PL), 2000, 37: 1- 5.

[19] Rahman G, Victor M, Garcia S. Surface- induced magnetism in C-doped SnO2 [J]. Applied Physics Letters, 2010, 96: 052508- 9.

DOI: 10.1063/1.3302468

[20] P.D. Borges, L.M.R. Scolfaro, H.W.L. Alves, and E.F. da Silva Jr. Theor. Chem. Acc. 126(2010)39.