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First-Principles Analysis on Interaction between Dopant (Ga, Sb) and Contamination Metal Atoms in Ge Crystals

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Abstract:

The lowest energetic configurations of metal impurities in 4th row (Sc - Zn), 5th row (Y - Cd) and 6th row (Hf - Hg) elements in Ge crystals were determined with density functional theory calculations. It was found that the substitutional site is the lowest energetic configuration for most of the calculated metals in Ge. The most stable configurations of dopant (Ga, Sb) - metal complexes in Ge crystals were also investigated. Following results were obtained. (1) For Ga dopant, 1st neighbor T-site is the most stable for metals in group 3 to 7 elements while substitutional site next to Ga atom is the most stable for metals in group 8 to 12 elements. (2) For Sb dopant, substitutional site next to Sb atom is the most stable for all calculated metals. Binding energies of the interstitial metal Mi with the substitutional dopant Ds were obtained by the calculated total energies. The calculated results for Ge were compared with those for Si.

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Periodical:

Solid State Phenomena (Volumes 205-206)

Pages:

417-421

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.205-206.417

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Online since:

October 2013

Authors:

Tatsunori Yamato, Koji Sueoka, Takahiro Maeta

Keywords:

Dopant, First-Principles Calculation, Ge Crystal, Metal Gettering

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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