B. Hourahine* and R. Jones
Department of Physics, The University of Exeter, Exeter, EX4 4QL, United Kingdom
Department of Mathematics, University of Luleå, Luleå, S95 187, Sweden
P. R. Briddon
Department of Physics, The University of Newcastle upon Tyne,
Newcastle upon Tyne, NE1 7RU, United Kingdom
EPSRC and the ENDEASD network are thanked for computer
time and financial support respectively.
** Financially support by NFR and TFR, and computer support by PDC at KTH in Sweden are gratefully acknowledged.
We present the results of first principle calculations on the behaviour of molecular hydrogen within crystalline silicon, both as an isolated species, and within defects in the material. These results are compared with recent experimental infra-red and Raman data obtained for silicon treated by either hydrogen plasma or soaked in hydrogen gas. The effect of Fermi-level position on the diffusion barrier of molecular hydrogen within silicon is also discussed.
Interest in the behaviour of molecular hydrogen within silicon has been fuelled by the recent observation of H2 sited at three distinct environments within crystalline silicon by infrared ,and Raman spectroscopy.