First-Principles Calculation of He-H Interaction in c-Si |
| A.A. Gnidenkoa, V.G. Zavodinskya, A. Misiukb and J. Bak-Misiukc
aInstitute of Materials Science, FEB RAS, Tihookeanskaya, 680042 Khabarovsk, Russia bInstitute of Electron Technology, al. Lotników 32/46, 02-668 Warsaw cInstitute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland |
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| Received: 2005 20 05; |
| We used the density functional theory and ab initio pseudopotentials to investigate He-H interaction in crystalline silicon. It was shown that both hydrogen and helium stimulate the formation of vacancy complexes. The presence of hydrogen decreases the vacancy and divacancy formation energies by about 2 eV. The presence of one or two helium atoms reduces the divacancy formation energy by 0.3 and 0.4 eV, respectively. The influence of helium presence on hydrogen diffusion from silicon vacancies under high pressure depends on a helium concentration. Thus, according to our calculation, low concentrations of He increase the hydrogen out-diffusion. |
| DOI: 10.12693/APhysPolA.109.353 PACS numbers: 71.15.Mb, 71.55.Cn |