Effect of Hydrostatic Pressure on Self-Interstitial Diffusion in Si, Ge, Si&lt;Ge&gt; Crystals: Quantum-Chemical Simulations

Vasilii E. Gusakov; V.I. Belko; N.N. Dorozhkin

doi:10.4028/www.scientific.net/SSP.131-133.271

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HomeSolid State PhenomenaSolid State Phenomena Vols. 131-133Effect of Hydrostatic Pressure on...

Effect of Hydrostatic Pressure on Self-Interstitial Diffusion in Si, Ge, Si<Ge> Crystals: Quantum-Chemical Simulations

Abstract:

A theoretical modeling of the diffusion of self-interstitials in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical (PM3, PM5) and ab-initio (SIESTA) methods. According to the simulation for the Si and Ge neutral interstitials (I0) both in silicon and germanium crystals more stable configuration is <110> split interstitial. T is the stable configuration for the double positive interstitial I++, but the interstitial is displaced from the high-symmetry site. Stability of <110> splitinterstitial is not changed under hydrostatic pressure. The activation barriers for the diffusion of interstitials were determined and equal to ΔEa(Si)(<110> -> T1)=0.69 eV; ΔEa (Ge)(<110> -> T1)=1.1 eV. For mixed interstitials the calculated activation barriers equal Si Emix = 1.06 eV, Ge Emix = 0.86 eV. Hydrostatic pressure decreases the activation barriers ΔEa(Si), ΔEa (Ge).

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Periodical:

Solid State Phenomena (Volumes 131-133)

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271-276

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.131-133.271

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Online since:

October 2007

Authors:

Vasilii E. Gusakov, V.I. Belko, N.N. Dorozhkin

Keywords:

Diffusion, Germanium, Interstitial, Pressure, Silicon

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