NDLI: Palladium-defect complexes in diamond and silicon carbide

Content Provider	Springer Nature Link
Author	Abiona, A. A. Kemp, W. Timmers, H. Bharuth Ram, K.
Copyright Year	2014
Abstract	Time Differential Perturbed Angular Correlations (TDPAC) studies, supported by Density Functional Theory (DFT) modelling, have shown that palladium atoms in silicon and germanium pair with vacancies. Building on these results, here we present DFT predictions and some tentative TDPAC results on palladium-defect complexes and site locations of palladium impurities in diamond and silicon carbide. For both diamond and silicon carbide, the DFT calculations predict that a split-vacancy V-PdBI-V complex is favoured, with the palladium atom on a bond-centred interstitial site having a nearest-neighbour semi-vacancy on either side. Consistent with experimental results, this configuration is also assigned to palladium complexes in silicon and germanium. For silicon carbide, the DFT modelling predicts furthermore that a palladium atom in replacing a carbon atom moves to a bond-centred interstitial site and pairs with a silicon vacancy to form a complex that is more stable than that of a palladium atom which replaces a silicon atom and then moves to a bond-centred interstitial site pairings with a carbon vacancy. These two competing alternatives differ by 8.94 eV. The favourable pairing with a silicon vacancy is also supported independently by TRIM Monte Carlo calculations, which predict that more silicon vacancies than carbon vacancies are created during heavy ion. implantation.
Starting Page	115
Ending Page	122
Page Count	8
File Format	PDF
ISSN	03043843
Journal	Hyperfine Interactions
Volume Number	230
Issue Number	1-3
e-ISSN	15729540
Language	English
Publisher	Springer International Publishing
Publisher Date	2014-12-02
Publisher Place	Cham
Access Restriction	Subscribed
Subject Keyword	Semiconductor defects Diamond Silicon carbide Perturbed angular correlation Density functional theory Nuclear Physics, Heavy Ions, Hadrons Atomic, Molecular, Optical and Plasma Physics Condensed Matter Physics Surfaces and Interfaces, Thin Films
Content Type	Text
Resource Type	Article
Subject	Nuclear and High Energy Physics Atomic and Molecular Physics, and Optics Physical and Theoretical Chemistry Condensed Matter Physics

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