Berlin 2005 – scientific programme

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HL: Halbleiterphysik

HL 27: Störstellen / Amorphe Halbleiter

HL 27.1: Talk

Saturday, March 5, 2005, 12:45–13:00, TU P-N226

Ab-initio Study of the Diffusion of Gallium and Arsenic in Silicon — •Ralf Meyer, Michel Côté, Laurent J. Lewis, and Normand Mousseau — Département de physique, Université de Montréal, C.P. 6128 succ. Centre-Ville, Montréal (Québec) H3C 3J7, Canada

We report results of ab initio calculations of the diffusion of Ga and As in crystalline silicon. In the first part of our work we have studied the possible defect configurations of the diffusing atoms in the crystal lattice. In order to do this, we have performed ab initio total-energy calculations based on the pseudopotential approach and the local density approximation with a planewave basis set. In the second part of our study, we have determined possible diffusion paths of the defect atoms in the silicon matrix. Here, we have employed the activation relaxation technique [1] in combination with the self-consistent charge density functional tight-binding method [2] for the calculation of energies and forces.

[1] N. Mousseau and G. T. Barkema, Phys. Rev. Lett. 77, 4358 (1996).

[2] M. Elstner et al., Phys. Rev. B 58, 7260 (1998).