Skip to main content
SpringerLink
Log in

First-principles calculations on the electronic structure and optical properties of BaSi2

  • Published:
Science in China Series G: Physics, Mechanics and Astronomy Aims and scope Submit manuscript

Abstract

The electronic structure, densities of states and optical properties of the stable orthorhombic BaSi2 have been calculated using the first-principle density function theory and pseudopotential method. The results show that BaSi2 is an indirect semiconductor with the band gap of 1.086 eV, the valence bands of BaSi2 are mainly composed of Si 3p, 3s and Ba 5d, and the conduction bands are mainly composed of Ba 6s, 5d as well as Si 3p. The static dielectric function ɛ 1(0) is 11.17, the reflectivity n 0 is 3.35, and the biggest peak of the absorption coefficient is 2.15×105 cm−1.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Borisenko V E, Filonv A B. Semiconducting Silicides. New York: Springer-Verlag, 2001. 1–5

    Google Scholar 

  2. Liu Z, Watanabe M, Hanabusa M. Electrical and photovoltaic properties of iron-silicide/silicon heterostructures formed by pulsed laser deposition. Thin Solid Films, 2001, 381(2): 262–266

    Article  ADS  Google Scholar 

  3. Ivanenko L, Lange H, Heinrich A. Semiconducting Silicides. Berlin: Springer-Verlag, 2000. 285–287

    Google Scholar 

  4. Nakamura T, Suemasu T, Tanaka K, et al. Investigation of the energy band structure of orthorhombic BaSi2 by optical and electrical measurements and theoretical calculations. Appl Phys Lett, 2002, 81(6): 1032–1034

    Article  ADS  Google Scholar 

  5. McKee R A, Walker F J, Conner J R, et al. BaSi2 and thin film alkaline earth silicides on silicon. Appl Phys Lett, 1993, 63(20): 2818–2820

    Article  ADS  Google Scholar 

  6. Imai M, Hirano T, Kikegawa T, et al. In situ measurements of orthorhombic- to-trigonal transition in BaSi2 under high-pressure and high-temperature conditions. Phys Rev B, 1997, 55(1): 132–135

    Article  ADS  Google Scholar 

  7. Imai M, Hirano T, Kikegawa T, et al. Phase transitions of BaSi2 at high pressure and high Temperatures. Phys Rev, 1998, 58(18): 11922–11926

    Article  Google Scholar 

  8. Kishino S, Imai T, Iida T, et al. Electronic and optical properties of bulk crystals of semiconducting orthorhombic BaSi2 prepared by the vertical Bridgman method. J Alloy Compd, 2006, 31: 22–27

    Google Scholar 

  9. Imai Y, Watanabe A, Mukaida M. Electronic structures of semiconducting alkaline-earth metal silicides. J Alloy Compd, 2003, 358: 257–263

    Article  Google Scholar 

  10. Ivanenko L I, Shaposhnikov V L, Filonov A B, et al. Electronic properties of semiconducting silicides: Fundamentals and recent predictions. Thin Solid Films, 2004, 461: 141–147

    Article  ADS  Google Scholar 

  11. Evers J, Oehlinger G, Weiss A. Semiconductor-metal transition in BaSi2. J Less Common Met, 1978, 58(1): 75–83

    Article  Google Scholar 

  12. Evers J. Superconductivity of SrSi2 and BaGe2 with the ThSi2-type structure. J Less Common Met, 1980, 69(2): 389–391

    Article  Google Scholar 

  13. Schaefer H, Janzon K H, Weiss A. Angewandte Chemie International Edition. Berlin: John Wiley, 1963. 393

    Google Scholar 

  14. Segall M D, Philip Lindan J D, Probert M J, et al. First-principles simulation: Ideas, illustrations and the CASTEP code. J Phy-Condens Matter, 2002, 14(11): 2717

    Article  ADS  Google Scholar 

  15. Broyden C G. The convergence of a class of double-rank minimization algorithms, 2 The new algorithm. J Inst Math Appl, 1970, 6: 222–231

    Article  MATH  MathSciNet  Google Scholar 

  16. Fletcher R. A new approach to variable metric algorithms. Comput J, 1970, 13(3): 317–322

    Article  MATH  MathSciNet  Google Scholar 

  17. Goldfarb D. A family of variable-metric methods derived by variational means. Math Comput, 1970, 24(109): 23–26

    Article  MATH  MathSciNet  Google Scholar 

  18. Shanno D F. Conditioning of quasi-Newton methods for function minimization. Math Comput, 1970, 24: 647–656

    Article  MathSciNet  Google Scholar 

  19. Vanderbilt D. Soft self-consistent pseudopotentials in generalized eigenvalue formalism. Phys Rev B, 1990, 41: 7892–7895

    Article  ADS  Google Scholar 

  20. Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations. Phys Rev B, 1976, 13: 5188–5192

    Article  ADS  MathSciNet  Google Scholar 

  21. Shen X C. Spectrum and Optical property of Semiconductor (in Chinese). 2nd ed. Beijing: Science Press, 1992

    Google Scholar 

  22. Fang R C. Solid State Spectroscopy (in Chinese). Hefei: Science Technology Press, 2001

    Google Scholar 

  23. Evers J, Weiss A. Electrical properties of alkaline earth disilicides and digermanides. Mat Res Bull, 1974, 9: 549–553

    Article  Google Scholar 

  24. Madelung O. Semiconductors-Basic Data. 2nd ed. Berlin: Springer, 1996

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institute of New type Optoelectronic Materials and Technology, Guizhou University, Guiyang, 550025, China

    FengJuan Zhao, Quan Xie, Qian Chen & ChuangHua Yang

  2. College of Electronic Science and Information Technology, Guizhou University, Guiyang, 550025, China

    FengJuan Zhao, Quan Xie, Qian Chen & ChuangHua Yang

Authors
  1. FengJuan Zhao
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Quan Xie
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Qian Chen
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. ChuangHua Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Quan Xie.

Additional information

Supported by the National Natural Science Foundation of China (Grant Nos. 60566001 and 60766002), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050657003), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No. (2005)383), the Specialized Fund of Nomarch for Excellent Talent of Science and Technology of Guizhou Province (Grant No. Z053114), the Scientific and Technological Projects for the Returned Overseas of Guizhou Province (Grant No. (2004)03), and the Top Talent’s Scientific Research Project of Organization Department of Guizhou Province (Grant No. Z053123)

Rights and permissions

Reprints and permissions

About this article

Cite this article

Zhao, F., Xie, Q., Chen, Q. et al. First-principles calculations on the electronic structure and optical properties of BaSi2 . Sci. China Ser. G-Phys. Mech. Astron. 52, 580–586 (2009). https://doi.org/10.1007/s11433-009-0086-1

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11433-009-0086-1

Keywords

Search

Navigation