In掺杂SrTiO₃导电薄膜光学性质的第一性原理研究
Investigation of Optical Properties of In-Doped SrTiO₃ Conducting Films by First-Principles

DOI: 10.12677/MS.2015.53014, PP. 92-102

Keywords: 第一性原理，光学性质，导电薄膜，掺杂，界面
First-Principles, Optical Properties, Conducting Films, Doped, Interface

Full-Text   Cite this paper   Add to My Lib

Abstract:

p型掺杂SrTiO₃材料成功用于研制蓝光波段发光二极管、高透明导电薄膜和钙钛矿氧化物光电子器件。本文采用第一性原理平面波赝势方法对In掺杂SrTiO₃/MgO(001)界面体系的电子结构与光学性质进行了计算研究，系统分析了In原子相对界面位置及浓度的变化对其光学性质的影响，并解释了In掺杂SrTiO₃导电薄膜的相关实验现象。研究发现，In掺杂SrTiO₃/MgO(001)界面体系的光学性质，不仅与In原子相对界面的位置有关，并且与In原子浓度密切相关。
It is well known that p-type doped SrTiO₃ can successfully be applied in semiconductor diodes in a blue-light region, transparent conductive films and perovskite-oxides hetero-junction optical- electric devices. First-principles plane-wave pseudopotential (PWPP) calculations have been per-formed to investigate the electronic structure and optical properties of In-doped SrTiO₃/MgO(001) interface system with the explanations of the related experiment phenomena. It is found that the optical properties of In doped SrTiO₃/MgO(001) interface are dependent not only on the concen-tration of In atoms but also on the relative positions of the In atoms to the interface.

References

[1]	Sata, N., Ishigame, M. and Shin, S. (1996) Optical absorption spectra of acceptor-doped SrZrO3 and SrTiO3 perovs-kite-type proton conductors. Solid State Ionics, 86-88, 629-632.
[2]	He, H., Huang, Y., Vohs, J.M. and Gorte, R.J. (2004) Characterization of YSZ-YST composites for SOFC anodes. Solid State Ionics, 175, 171-176.
[3]	Phair, J.W. and Badwal, S.P.S. (2006) Review of proton conductors for hydrogen separation. Ionics, 12, 103-115.
[4]	Higuchi, T., Tsukamoto, T., Sata, N., Ishigame, M., Tezuka, Y. and Shin, S. (1998) Electronic structure of p-type SrTiO3 by pho-toemission spectroscopy. Physical Review B, 57, 6978-6983.
[5]	Dai, S.Y., Lu, H.B., Chen, F., Chen, Z.H., Ren, Z.Y. and Ng, D.H.L. (2002) In-doped SrTiO3 ceramic thin films. Applied Physics Letters, 80, 3545-3547.
[6]	Guo, H.Z., Liu, L., F., Fei, Y.Y., Xiang, W.F., Lu, H.B., Dai, S.Y., Zhou, Y.L. and Chen, Z.H. (2003) Optical properties of p-type In-doped SrTiO3 thin films. Journal of Applied Physics, 94, 4558-4562.
[7]	Zhang, M., Ma, X.L., Li, D.X., Lu, H.B., Chen, Z.H. and Yang, G.Z. (2004) Patterned nanoclusters in the indium- doped SrTiO3 films. Applied Physics Letters, 85, 5899-5901.
[8]	Saha, S., Sinha, T.P., and Mookerjee, A. (2000) Structural and optical properties of paraelectric SrTiO3. Journal of Physics: Condensed Matter, 12, 3325-3336.
[9]	Gupta, G., Nautiyal, T. and Auluck, S. (2004) Optical properties of the compounds BaTiO3 and SrTiO3. Physical Review B, 69, 052101.
[10]	Wei, W., Dai, Y., Jin, H. and Huang, B.B. (2009) Density functional characterization of the electronic structure and optical properties of Cr-doped SrTiO3. Journal of Physics D: Applied Physics, 42, 055401.
[11]	Zhang, Z.Y., Yun, N.J. and Zhang, F.C. (2007) Electronic structure and optical properties of In-doped SrTiO3 by density function theory. Chinese Physics, 16, 2791-2707.
[12]	沈学础 (1992) 半导体的光学性质. 科学出版社, 北京, 76-94.
[13]	McKee, R.A., Walker, F.J., Specht, E.D., Jellisen, G.E. and Boatner, L.A. (1994) Interface stability and the growth of optical quality perovskites on MgO. Physical Review Letters, 72, 2741-2744.
[14]	Cheng, C., Kunc, K., Kresse, G., and Hafner, J. (2002) SrTiO3 on MgO(001) and MgO on SrTiO3(001) systems: Energetics and stresses. Physical Review B, 66, 085419.
[15]	Casek, P., Finocchi, F., and Noguera, C. (2004) SrTiO3(001) thin films on MgO(001): A theoretical study. Physical Review B, 69, 085411.
[16]	Arai, M., Shigemi, K., Hideki, Y., Sei, F., Yoshio, W. and Masaoki, O. (2002) Photoelectron energy-loss functions of SrTiO3, BaTiO3, and TiO2: Theory and experiment. Physical Review B, 65, 085101.
[17]	Marques, M., Teles, L.K., Anjos, V., Scolfaro, L., M.R., Leite, J.R., Freire, V.N. and Farias, G.A. (2003) Full-relativistic calculations of the SrTiO3 carrier effective mass and complex dielectric function. Applied Physics Letters, 82, 3074.
[18]	Burstein, E. (1954) Anomalous optical absorption limit in InSb. Physical Review, 93, 632-633.
[19]	Mahan, G.D. (1980) Energy gap in Si and Ge: Impurity dependence. Journal of Applied Physics, 51, 2634-2646.
[20]	Casek, P., Finocchi, F. and Noguera, C. (2005) First-principles study of oxygen-deficient SrTiO3 and MgO(100) interfaces. Physical Review B, 72, 205308.

Full-Text