First Principle Study on the Electric Structure of β-FeSi2 with Native Point Defects
Affiliation(s)
1Science and Technology on Plasma Physics Laboratory, Reasch Center of Laser Fusion, CAEP, P.O.Box 919-987,Mianyang 621900, PR China. Science and Tichnology Information Center, CAEP, P.O.Box 919-983,Mianyang 621900, PR China.
1Science and Technology on Plasma Physics Laboratory, Reasch Center of Laser Fusion, CAEP, P.O.Box 919-987,Mianyang 621900, PR China. Science and Tichnology Information Center, CAEP, P.O.Box 919-983,Mianyang 621900, PR China.
ABSTRACT
The projector-augmented plane wave potentials method under the density functional theory (DFT ) was used to calcu-late the electronic structure of perfect and native point defective β-FeSi2 crystal. The calculated band structure shows that the band gap of perfect crystal is about 0.74eV, which is a little smaller than the experimental of about 0.9eV. The density of states results predicts that β-FeSi2 with Fe vacancies behaves n-type, and that with Si vacancies will shows p-type, which is in accordant with the experimental results.
The projector-augmented plane wave potentials method under the density functional theory (DFT ) was used to calcu-late the electronic structure of perfect and native point defective β-FeSi2 crystal. The calculated band structure shows that the band gap of perfect crystal is about 0.74eV, which is a little smaller than the experimental of about 0.9eV. The density of states results predicts that β-FeSi2 with Fe vacancies behaves n-type, and that with Si vacancies will shows p-type, which is in accordant with the experimental results.
Cite this paper
L. Peng and A. He, "First Principle Study on the Electric Structure of β-FeSi2 with Native Point Defects," Modeling and Numerical Simulation of Material Science, Vol. 3 No. 1, 2013, pp. 13-15. doi: 10.4236/mnsms.2013.31B004.
L. Peng and A. He, "First Principle Study on the Electric Structure of β-FeSi2 with Native Point Defects," Modeling and Numerical Simulation of Material Science, Vol. 3 No. 1, 2013, pp. 13-15. doi: 10.4236/mnsms.2013.31B004.
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[1] M.Q. Wang, Q. Xie, Q. Luo, “Review on Doped β-FeSi2 ” Mater. Sci. A, 25 (2011) 26-30. [2] Z.J. Pan, “Study of Electronic Structure of Thermoelectric Material – Effects of Doping on Thernoelectric Properties of Single Crystla Material” PH.D. Thesis, Shanghai Jiaotong University, Shanghai, 2007. [3] W.J. Yan, “The calculation of Band Structure and electronic and optical properties ofβ-FeSi2” PH.D. Thesis, Guizhou University, 2007. [4] D.M. Rowe, CRC Handbook of Thermoelec-trics, CRC press, New York, 1995. [5] N.K. Liu, B.S.Zhu, J.S. Luo, Semiconductor Physics, Electronic industry press, Beijing, 2008 [6] S.I. Kurganskil, N.S. Pereslavtseva, “ ” Phys. Solid State. 44 (2002) 704-711. [7] Z.J. Pan, L.T. Zhang, J.S. Wu, “A First-principle study of electronic and geometrical struc-tures of semiconducting β-FeSi2 with doping” Acta. Phys. Sin. 54 (2005) 5208-5313 [8] J. Tani, H. Kido, “First Principle study of native point defects in β-FeSi2” J. Al-loys and Comp. 352 (2003) 153-157. [9] X.Y. Jiang, “The structure and thermoelectronical properties of β-FeSi2 prepared by laser induced CVD ” Jpn. Appl.Phys.45 (2006) 1351.