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Pressure-induced metallic phase transition and elastic properties of indium phosphide III-V semiconductor

Published online by Cambridge University Press:  14 March 2012

Chenghua Hu
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing 400074, China
Feng Wang*
Affiliation:
School of Science, Chongqing Jiaotong University, Chongqing 400074, China
Zhou Zheng
Affiliation:
Institute of Nuclear Physics and Chemistry, CAEP, Mianyang 621900, China
*
a)Address all correspondence to this author. e-mail: wfbgc@yahoo.com.cn
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Abstract

In this work, we find that the pressure-induced phase transition of InP from III-V semiconductor phase having zincblende (ZB) crystal structure to metallic phase having rocksalt (RS) structure occurs at a pressure of 8.56 GPa accompanied by an 18% volume collapse. It is found that the nearest In and P atoms bonded as covalent bond. Crystal space of ZB is just occupied by In-P tetrahedrons partly with many interstices, but that of RS is fulfilled by close-packed octahedrons entirely. With pressures, broadened energy band of antibonding state and the reduced density of states (DOS) of bonding state cause the weakening of tetrahedral In-P covalent bonds. And then, ZB is destroyed and rebuilt to RS structure. Some In-5s, In-5p, P-3p and a few P-3s move to unoccupied high energy level, across Fermi level, and migrate from valence band to conduction band, and then generate metallic properties. Furthermore, changes of covalent bond would cause evident variation of elastic properties on the {100} and {110} planes.

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Articles
Copyright
Copyright © Materials Research Society 2012

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References

REFERENCES

1.Díaz, J.G., Bryant, G.W., Jaskólski, W., and Zieliński, M.: Theory of InP nanocrystals under pressure. Phys. Rev. B. 75, 245433 (2007).Google Scholar
2.Wang, C.Y., Mylvaganam, K., and Zhang, L.C.: Wrinkling of monolayer graphene: A study by molecular dynamics and continuum plate theory. Phys. Rev. B. 80, 155445 (2009).Google Scholar
3.Sawabe, A. and Inuzuka, T.: Growth of diamond thin films by electron-assisted chemical vapor deposition. Appl. Phys. Lett. 46, 146 (1985).Google Scholar
4.Yamaguchi, M., Uemura, C., and Yamamoto, A.: Radiation damage in InP single crystals and solar cells. J. Appl. Phys. 55, 1429 (1984).Google Scholar
5.Lin, L., Woods, G.T., and Callcott, T.A.: Soft x-ray fluorescence spectra of III-V phosphides BP, GaP and InP. Phys. Rev. B. 63, 235107 (2001).Google Scholar
6.Pande, K-P. and Shen, C-C.: The electrical and photovoltaic properties of tunnel metal‐oxide‐semiconductor devices built on n‐InP substrates. J. Appl. Phys. 53, 749 (1982).Google Scholar
7.Oda, O., Yamamoto, H., Seiwa, M., Kano, G., Inoue, T., Mori, M., Shimakura, H. and Oyake, M.: Defects in and device properties of semi-insulating GaAs. Semicond. Sci. Technol. 7, A215 (1992).Google Scholar
8.Reshak, A.H.: Electronic, linear, and nonlinear optical properties of III-V indium compound semiconductors. J. Chem. Phys. 125, 034710 (2006).Google Scholar
9.Reshak, A.H., and Auluck, S.: Investigation of the electronic properties, first and second harmonic generation for AXIIIBXV zincblende semiconductors. Physica B 395, 150 (2007).Google Scholar
10.Reshak, A.H.: First-principle calculations of the linear and nonlinear optical response for GaX (X = As, Sb, P). Eur. Phys. J. B 47. 508 (2005).Google Scholar
11.Al-Douri, Y. and Reshak, A.H.: Calculated optical properties of GaX (X = P, As, Sb) under hydrostatic pressure. Appl. Phys. A. 104, 1167 (2011).Google Scholar
12.Minomura, S. and Drickamer, H.G.: Pressure-induced phase transitions in silicon, germanium and some III–V compounds. J. Phys. Chem. Solids. 23, 451 (1962).Google Scholar
13.Jamieson, J.C.: Crystal structures at high pressures of metallic modifications of compounds of indium, gallium, and aluminum. Science. 139, 845 (1963).Google Scholar
14.Soma, T., Satoh, J., and Matsuo, H.: Thermal expansion coefficient of GaAs and InP. Solid State Commun. 42, 889 (1982).Google Scholar
15.Menoni, C-S. and Spain, I-L.: Equation of state of InP to 19 GPa. Phys. Rev. B. 35, 7520 (1987).Google Scholar
16.Trommer, R., Müller, H., Cardona, M., and Vogl, P.: Dependence of the phonon spectrum of InP on hydrostatic pressure. Phys. Rev. B 21, 4878 (1980).Google Scholar
17.Mujica, A., Rubio, A., Muňoz, A., and Needs, R.J.: High-pressure phases of group-IV, III–V, and II–VI compounds. Rev. Mod. Phys. 75, 912 (2003).Google Scholar
18.Yin, M.T. and Cohen, M.L.: Microscopic theory of the phase transformation and lattice dynamics of Si. Phys. Rev. Lett. 45, 1007 (1980).Google Scholar
19.Lantto, L., Pietiläinen, P., and Kallio, A.: Variational approach to linear dielectric response. Phys. Rev. B 26, 5576 (1982).Google Scholar
20.Yin, M.T. and Cohen, M.L.: Valence-electron density in silicon under high pressure. Phys. Rev. Lett. 50, 1172 (1983).Google Scholar
21.Ihm, J. and Cohen, M.L.: Calculation of structurally related properties of bulk and surface Si. Phys. Rev. B 21, 1536 (1980).Google Scholar
22.Arlinghaus, F.J., Gay, J.G., and Smith, J.R.: Self-consistent local-orbital calculation of the surface electronic structure of Ni (100). Phys. Rev. B 21, 2059 (1980).Google Scholar
23.Ray, A.K. and Trickey, S.B.: Augmented-plane-wave to Gaussian-orbital conversion procedure: One-electron states and Compton profiles of fcc neon. Phys. Rev. B 24, 1760 (1981).Google Scholar
24.Harmon, B., Weber, W., and Hamann, D.R.: Total-energy calculations for Si with a first-principles linear-combination-of-atomic orbital method. Phys. Rev. B 25, 1115 (1982).Google Scholar
25.Rino, J.P. and Branicio, P.S.: Structural phase transformations in InP under pressure: a molecular-dynamics study in: Proceedings of the 12th International Conference on High Pressure Semiconductor Physics (HPSP-12), Barcelona, Spain, July 31–August 03, 2006.Google Scholar
26.Singh, R.K. and Singh, S.: Structural phase transition and high-pressure elastic behavior of III-V semiconductors. Phys. Rev. B 39, 676 (1989).Google Scholar
27.Branicio, P.S., Rin, J.P. and Shimojo, F.: High-pressure phases of InP: An ab initio and molecular-dynamics study. Appl. Phys. Lett. 88, 161919 (2006).Google Scholar
28.Soma, T. and Kasaya, H-M.: High-pressure NaCl-phase of tetrahedral compounds. Solid State Commun. 50, 261 (1984).Google Scholar
29.Zaoui, A., Certier, M., Ferhat, M. and Khelifa, B.: On the high-pressure structural phase transition and the chemical bonding in III–V compounds. Solid State Commun. 99, 659 (1996).Google Scholar
30.Arbouche, O., Belgoumène, B., Soudinia, B., Azzaz, Y., Bendaoud, H., and Amara, K.: First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP). Comput. Mater. Sci. 47, 685 (2010).Google Scholar
31.Perdew, J.P., Burke, K. and Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3868 (1996).Google Scholar
32.Hammer, B., Hansen, L.B., and Norskov, J.K.: Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys. Rev. B 59, 7421 (1999).Google Scholar
33.Fast, L., Wills, J.M., Johansson, B., and Eriksson, O.: Elastic constants of hexagonal transition metals: Theory. Phys. Rev. B 51, 17438 (1995).Google Scholar
34.Sin′ko, G.V. and Smirnow, N.A.: Ab initio calculations of elastic constants and thermodynamic properties of bcc, fcc, and hcp Al crystals under pressure. J. Phys. Condens. Matter 14, 6989 (2002).Google Scholar
35.Kittel, C.: Introduction to Solid State Physics, 8th ed(John Wiley and Sons press (WIE), US, 2004) p. 95.Google Scholar
36.Poirier, J.P.: Introduction to the Physics of the Earth’s Interior, 2nd ed (Cambridge University Press, Oxford. 2000) p. 18.Google Scholar