OSA's Digital Library

Optics Express

Optics Express

  • Editor: Michael Duncan
  • Vol. 14, Iss. 2 — Jan. 23, 2006
  • pp: 710–716

Theoretical investigation of the electronic and optical properties of pseudocubic Si3P4, Ge3P4 and Sn3P4

Ming Xu, Songyou Wang, Gang Yin, Liangyao Chen, and Yu Jia  »View Author Affiliations

Optics Express, Vol. 14, Issue 2, pp. 710-716 (2006)

View Full Text Article

Enhanced HTML    Acrobat PDF (200 KB)

Browse Journals / Lookup Meetings

Browse by Journal and Year


Lookup Conference Papers

Close Browse Journals / Lookup Meetings

Article Tools



Group-IV phosphides are relatively unknown materials as compared to the Group-IV carbide. In this work, we detailed the first principles calculations of the electronic and optical properties of the pseudocubic M3P4 (M=Si, Ge, Sn) using the density function theory (DFT). Results are in good agreement with those previous works. Furthermore, the optical constants, such as the dielectric function, energy loss function and effective number of valence electrons are calculated and presented in the study.

© 2006 Optical Society of America

OCIS Codes
(160.0160) Materials : Materials
(300.6470) Spectroscopy : Spectroscopy, semiconductors

ToC Category:

Ming Xu, Songyou Wang, Gang Yin, Liangyao Chen, and Yu Jia, "Theoretical investigation of the electronic and optical properties of pseudocubic Si3P4, Ge3P4 and Sn3P4," Opt. Express 14, 710-716 (2006)

Sort:  Journal  |  Reset  


  1. M. L. Cohen, "Predicting useful materials," Science 261, 307(1993). [CrossRef] [PubMed]
  2. J. L. He, L. C. Guo, D. L. Yu, R. P. Liu, Y. J. Tian, and H. T. Wang, "Hardness of cubic spinel Si3N4," Appl. Phys. Lett. 85, 5571(2004). [CrossRef]
  3. B. Molina and L. E. Sansores, "Electronic structure of Ge3N4 possible structures," Int. J. Quantum Chem. 80, 249 (2000). [CrossRef]
  4. A. T. L. Lim, Y. P. Feng, and J. C. Zheng, "Stability of hypothetical carbon phosphide solids," Int. J. Mod. Phys. B 16, 1101 (2002). [CrossRef]
  5. A. T. L. Lim, Y. P. Feng, and J. C. Zheng, "Interesting electronic and structural properties of C3P4," Mater. Sci. Eng. B 99, 527 (2003). [CrossRef]
  6. M. Huang, Y. P. Feng, A. T. L. Lim, and J. C. Zheng, "Structural and electronic properties of Si3P4," Phys. Rev. B 69, 054112 (2004). [CrossRef]
  7. M. Huang and Y. P. Feng, "Stability and electronic properties of Sn3P4," Phys. Rev. B 70, 184116 (2004) [CrossRef]
  8. M. Huang and Y. P. Feng, "Theoretical prediction of the structure and properties of Sn3N4," J. Appl. Phys. 96, 4015 (2004). [CrossRef]
  9. P. Hohenberg and W. Kohn, "Inhomogeneous electron gas," Phys. Rev. 136, B864 (1964). [CrossRef]
  10. W. Kohn and L. J. Sham, "Self-consistent equations including exchange and correlation effects," Phys. Rev. 140, A1133 (1965). [CrossRef]
  11. J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865 (1996). [CrossRef] [PubMed]
  12. M. Segall, P. Lindan, M. Probert, C. Pickard, P. Hasnip, S. Clark, and M. Payne, "First-principles simulation: ideas, illustrations and the CASTEP code," J. Phys. Condens. Matter 14, 2717(2002). [CrossRef]
  13. M. S. Hybertsen and S. G. Louie, "Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies," Phys. Rev. B 34, 5390 (1986). [CrossRef]
  14. M. P. Surh, S. G. Louie, and M. L. Cohen, "Quasiparticle energies for cubic BN, BP, and BAs," Phys. Rev. B 43, 9126 (1991). [CrossRef]
  15. S. Saha, T. P. Sinha, and A. Mookerjee, "Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3," Phys. Rev. B 62, 8828 (2000). [CrossRef]

Cited By

Alert me when this paper is cited

OSA is able to provide readers links to articles that cite this paper by participating in CrossRef's Cited-By Linking service. CrossRef includes content from more than 3000 publishers and societies. In addition to listing OSA journal articles that cite this paper, citing articles from other participating publishers will also be listed.

« Previous Article  |  Next Article »

OSA is a member of CrossRef.

CrossCheck Deposited