Theoretical investigation of the electronic and optical properties of pseudocubic Si_{3}P_{4}, Ge_{3}P_{4} and Sn_{3}P_{4}
Optics Express, Vol. 14, Issue 2, pp. 710-716 (2006)
http://dx.doi.org/10.1364/OPEX.14.000710
Acrobat PDF (200 KB)
Abstract
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 M_{3}P_{4} (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
1. Introduction
1. M. L. Cohen, “Predicting useful materials,” Science 261, 307(1993). [CrossRef] [PubMed]
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]
10. P. Hohenberg and W. Kohn, “Inhomogeneous electron gas,” Phys. Rev. 136, B864 (1964). [CrossRef]
11. W. Kohn and L. J. Sham, “Self-consistent equations including exchange and correlation effects,” Phys. Rev. 140, A1133 (1965). [CrossRef]
12. J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865 (1996). [CrossRef] [PubMed]
2. Computational method
13. 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]
3. Results and discussion
6. M. Huang, Y. P. Feng, A. T. L. Lim, and J. C. Zheng, “Structural and electronic properties of Si_{3}P_{4},” Phys. Rev. B 69,054112 (2004). [CrossRef]
14. 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]
15. 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]
16. W. Y. Ching, Shang-Di Mo, and Lizhi Ouyang, “Electronic and optical properties of the cubic spinel phase of c-Si_{3}N_{4}, c-Ge_{3}N_{4}, c-SiGe_{2}N_{4}, and c-GeSi_{2}N_{4},” Phys. Rev. B 63, 245110(2001). [CrossRef]
17. S. Saha, T. P. Sinha, and A. Mookerjee, “Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO_{3},” Phys. Rev. B 62, 8828 (2000). [CrossRef]
4. Conclusion
Acknowledgments
References and links
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 Si_{3}N_{4},” Appl. Phys. Lett. 85, 5571(2004). [CrossRef] |
3. | B. Molina and L. E. Sansores, “Electronic structure of Ge_{3}N_{4} 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 C_{3}P_{4},” 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 Si_{3}P_{4},” Phys. Rev. B 69,054112 (2004). [CrossRef] |
7. | M. Huang and Y. P. Feng, “Further study on structural and electronic properties of silicon phosphide compounds with 3:4 stoichiometry,” Comput. Mater. Sci. 30, 371 (2004). [CrossRef] |
8. | M. Huang and Y. P. Feng, Phys. Rev. B 70,184116 (2004); [CrossRef] |
9. | M. Huang and Y. P. Feng, “Theoretical prediction of the structure and properties of Sn_{3}N_{4},” J. Appl. Phys. 96, 4015 (2004). [CrossRef] |
10. | P. Hohenberg and W. Kohn, “Inhomogeneous electron gas,” Phys. Rev. 136, B864 (1964). [CrossRef] |
11. | W. Kohn and L. J. Sham, “Self-consistent equations including exchange and correlation effects,” Phys. Rev. 140, A1133 (1965). [CrossRef] |
12. | J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865 (1996). [CrossRef] [PubMed] |
13. | 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] |
14. | 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] |
15. | 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] |
16. | W. Y. Ching, Shang-Di Mo, and Lizhi Ouyang, “Electronic and optical properties of the cubic spinel phase of c-Si_{3}N_{4}, c-Ge_{3}N_{4}, c-SiGe_{2}N_{4}, and c-GeSi_{2}N_{4},” Phys. Rev. B 63, 245110(2001). [CrossRef] |
17. | S. Saha, T. P. Sinha, and A. Mookerjee, “Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO_{3},” Phys. Rev. B 62, 8828 (2000). [CrossRef] |
OCIS Codes
(160.0160) Materials : Materials
(300.6470) Spectroscopy : Spectroscopy, semiconductors
ToC Category:
Materials
Citation
Ming Xu, Songyou Wang, Gang Yin, Liangyao Chen, and Yu Jia, "Theoretical investigation of the electronic and optical properties of pseudocubic Si_{3}P_{4}, Ge_{3}P_{4} and Sn_{3}P_{4}," Opt. Express 14, 710-716 (2006)
http://www.opticsinfobase.org/oe/abstract.cfm?URI=oe-14-2-710
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References
- M. L. Cohen, "Predicting useful materials," Science 261, 307(1993). [CrossRef] [PubMed]
- J. L. He, L. C. Guo, D. L. Yu, R. P. Liu, Y. J. Tian, and H. T. Wang, "Hardness of cubic spinel Si_{3}N_{4}," Appl. Phys. Lett. 85, 5571(2004). [CrossRef]
- B. Molina and L. E. Sansores, "Electronic structure of Ge_{3}N_{4} possible structures," Int. J. Quantum Chem. 80, 249 (2000). [CrossRef]
- 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]
- A. T. L. Lim, Y. P. Feng, and J. C. Zheng, "Interesting electronic and structural properties of C_{3}P_{4}," Mater. Sci. Eng. B 99, 527 (2003). [CrossRef]
- M. Huang, Y. P. Feng, A. T. L. Lim, and J. C. Zheng, "Structural and electronic properties of Si_{3}P_{4}," Phys. Rev. B 69, 054112 (2004). [CrossRef]
- M. Huang and Y. P. Feng, "Stability and electronic properties of Sn_{3}P_{4}," Phys. Rev. B 70, 184116 (2004) [CrossRef]
- M. Huang and Y. P. Feng, "Theoretical prediction of the structure and properties of Sn_{3}N_{4}," J. Appl. Phys. 96, 4015 (2004). [CrossRef]
- P. Hohenberg and W. Kohn, "Inhomogeneous electron gas," Phys. Rev. 136, B864 (1964). [CrossRef]
- W. Kohn and L. J. Sham, "Self-consistent equations including exchange and correlation effects," Phys. Rev. 140, A1133 (1965). [CrossRef]
- J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865 (1996). [CrossRef] [PubMed]
- 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]
- 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]
- 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]
- S. Saha, T. P. Sinha, and A. Mookerjee, "Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO_{3}," Phys. Rev. B 62, 8828 (2000). [CrossRef]
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