Physics – Condensed Matter – Materials Science
Scientific paper
2011-11-28
Physics
Condensed Matter
Materials Science
21 pages, 8 figures
Scientific paper
In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+, H-), hydrogen molecules (H2) and hydrogen complexes (H2*). Our results show that the dominating migration species are H ions, their charge-independent migration barrier being 0.46 eV in excellent agreement with experimental value [1]. At higher temperatures H2 and H2* decompose with barriers of 1.2 and 1.5 eV respectively, while the migration barrier of H2 is 2.2 eV. Hence, we show that, contrary to what has been experimentally implied [2, 3] previously, in silicon, hydrogen molecules do not participate to the hydrogen transport through diffusion. 1. A. Van Wieringen and N. Warmoltz, Physica 22, 849 (1956). 2. S. Rao, S. K. Dixit, G. Lupke, N. H. Tolk, and L. C. Feldman, Physical Review B 75, 6 (2007). 3. N. Fukata, A. Kasuya, and M. Suezawa, Physica B 308, 1125 (2001).
Bilteanu Liviu
Crocombette Jean-Paul
Posselt Mathias
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