Classical Molecular Dynamics Simulation of Structural and Dynamical Properties of II-VI and III-V Semiconductors

Abstract:

An effective inter-atomic potential is proposed in order to describe structural and dynamical properties of II-VI and III-V semiconductors. The interaction potential consists of twoand three-body interactions. The two-body term takes into account steric repulsion, charge-induce dipole interaction due to the electronic polarizability of ions, Coulomb interaction due to charge transfer between ions, and dipole-dipole (van der Waals) interactions. The three-body term, which has a modified Stillinger-Weber form, describes bond-bending as well as bond-stretching effects. Here we report the fitting and the application of this interaction potential for InP in the crystalline phase and for CdTe in the crystalline and liquid phases. The structural correlations are discussed through pair distribution, coordination number and bond-angle functions. Vibrational density of states for InP and CdTe as well as the static structure factor for liquid CdTe are in very good agreement with experimental data.

• Periodical: Defect and Diffusion Forum (Volumes 258-260)
• Pages: 522-530
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.258-260.522
• Online since: October 2006
• Authors: José Pedro Rino, Paulo S. Branício, Denílson S. Borges
• Keywords: CdTe, InP, Modeling, Molecular Dynamic (MD), Structural Correlations

References

[1] P. N. Keating, Phys. Rev. Vol. 145, (1966) p.637.

[2] J. Tersoff, Phys. Rev. B Vol. 39, (1989) p.5566.

[3] M. I. Baskes, Phys. Rev. Lett. Vol. 59, (1987) p.2666.

[4] S. Erkoc, Phys. Rep. Vol. 278, (1997) p.80.

[5] F. H. Stillinger and T. A. Weber, Phys. Rev. B Vol. 31, (1985) p.5262.

[6] S. Vemparala, B. B. Karki, R. K. Kalia, A. Nakano, and P. Vashishta, Journal of Chemical Physics Vol. 121, (2004) p.4323.

[7] D. W. Brenner, Physica Status Solidi B-Basic Research Vol. 217, (2000) p.23.

[8] P. Vashishta and A. Rahman, Phys. Rev. Lett. Vol. 40, (1978) p.1337.

[9] P. Vashishta and A. Rahman, in Fast ion transport in solids : Electrodes, and Electrolytes : Proceedings of the International Conference on Fast Ion Transport in Solids, Electrodes, and Electrolytes, Lake Geneva, Wisconsin, U.S.A., May 21-25, 1979, edited by P. Vashishta, J. N. Mundy and G. K. Shenoy (North Holland, New York, 1979), p.527.

DOI: 10.1016/0038-1098(79)90703-8

[10] P. Vashishta, J. N. Mundy, and G. K. Shenoy, Fast ion transport in solids : electrodes, and electrolytes : proceedings of the International Conference on Fast Ion Transport in Solids, Electrodes, and Electrolytes, Lake Geneva, Wisconsin, U.S.A., May 21-25, 1979 (North Holland, New York, 1979).

DOI: 10.1016/0038-1098(79)90703-8

[11] P. Vashishta, R. K. Kalia, G. A. Antonio, and I. Ebbsjo, Phys. Rev. Lett. Vol. 62, (1989) p.1651.

[12] P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B Vol. 41, (1990) p.12197.

[13] I. Ebbsjo, R. K. Kalia, A. Nakano, J. P. Rino, and P. Vashishta, J. Appl. Phys. Vol. 87, (2000) p.7708.

[14] F. Shimojo, I. Ebbsjo, R. K. Kalia, A. Nakano, J. P. Rino, and P. Vashishta, Phys. Rev. Lett. Vol. 84, (2000) p.3338.

[15] P. S. Branicio, R. K. Kalia, A. Nakano, J. P. Rino, F. Shimojo, and P. Vashishta, Applied Physics Letters Vol. 82, (2003) p.1057.

DOI: 10.1063/1.1542681

[16] P. S. Branicio, J. P. Rino, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta, J. Appl. Phys. Vol. 94, (2003) p.3840.

[17] S. C. Costa, P. S. Pizani, J. P. Rino, and D. S. Borges, J. Phys-Condens. Mat. Vol. 17, (2005) p.5771.

[18] L. Pauling, The nature of the chemical bond and the structure of molecules and crystals; an introduction to modern structural chemistry (Cornell University Press;H. Milford, Oxford University Press, Ithaca, N.Y., London, 1939).

DOI: 10.1002/sce.3730250275

[19] A. Nakano, R. K. Kalia, and P. Vashishta, J. Non-Cryst. Solids Vol. 171, (1994) p.157.

[20] M. P. Allen and D. J. Tildesley, Computer simulation of liquids (Clarendon Press, Oxford, 1987).

[21] W. A. Harrison, Electronic structure and the properties of solids : the physics of the chemical bond (Freeman, San Francisco, 1980).

[22] Landolt-Börnstein:, in Numerical Data and Functional Relationships in Science and Thecnology, edited by O. Madelung (Springer, Berlin, 1982), Vol. Group III, vol. 17a, p.49.

[23] A. Mujica, A. Rubio, A. Munoz, and R. J. Needs, Rev. Mod. Phys. Vol. 75, (2003) p.863.

[24] J. P. Gaspard, C. Bergman, C. Bichara, R. Bellissent, P. Chieux, and J. Goffart, J. Non-Cryst. Solids Vol. 97-8, (1987) p.1283.

DOI: 10.1016/0022-3093(87)90307-3

[25] J. P. Gaspard, J. Y. Raty, R. Ceolin, and R. Bellissent, J. Non-Cryst. Solids Vol. 207, (1996) p.75.

[26] V. V. Godlevsky, J. J. Derby, and J. R. Chelikowsky, Phys. Rev. Lett. Vol. 81, (1998) p.4959.

[27] V. V. Godlevsky, M. Jain, J. J. Derby, and J. R. Chelikovsky, Phys. Rev. B Vol. 60, (1999) p.8640.

[28] S. Minomura and H. G. Drickamer, J. Phys. Chem. Solids Vol. 23, (1962) p.451.

[29] J. C. Jamieson, Science Vol. 139, (1963) p.845.

[30] T. Soma and H. M. Kagaya, Solid State Commun. Vol. 50, (1984) p.261.

[31] C. S. Menoni and I. L. Spain, Phys. Rev. B Vol. 35, (1987) p.7520.

[32] R. J. Nelmes, M. I. McMahon, and S. A. Belmonte, Phys. Rev. Lett. Vol. 79, (1997) p.3668.

[33] A. Mujica and R. J. Needs, Phys. Rev. B Vol. 56, (1997) p.12653.

[34] A. Mujica and R. J. Needs, Phys. Rev. B Vol. 55, (1997) p.9659.