We investigate the energetics of various structures for H-induced (1 1 1) platelets in Si through first-principles pseudopotential calculations. The formation energies are calculated as a function of lattice dilation along the [1 1 1] direction. We find that a double-layer-H2* structure is most stable in the absence of lattice dilation, while as dilation increases, an H-saturated Si(1 1 1) internal surface structure ([2Si-H]n) is stabilized, accompanied with the generation of H2 molecules. For the [2Si-H]n structure with H2 molecules in the void, calculated dilation length, internal pressure, and H-vibrational frequencies are in good agreements with experiments. © 2001 Elsevier Science B.V.
Kim, Y. S., & Chang, K. J. (2001). Structure and formation of H-induced (1 1 1) platelets in Si. In Physica B: Condensed Matter (Vol. 302–303, pp. 244–248). https://doi.org/10.1016/S0921-4526(01)00436-7