Formation mechanism of hydrogen-induced (111) platelets in silicon

Abstract

We suggest a structural model for the formation of hydrogen-induced (1 1 1) platelets in Si. We calculate the formation energies of various platelet structures using the first-principles pseudopotential method within the local-density-functional approximation. The formation mechanism involves a structural transformation from a double-layer-H-2(*), structure into an H-saturated Si(1 1 1) internal surface structure with H-2 molecules generated in the platelet void. We also examine the energetics of the H-saturated Si(1 1 1) internal surface structures with various densities of H-2 molecules, and find an abrupt increase of the internal pressure built up in the void. (C) 2001 Elsevier Science B.V. All rights reserved.