The properties of Pb defects at (111)Si/SiO2 interfaces, and interactions with H, were investigated by using ab initio density functional methods and atomistic cluster models. The calculated hyperfine parameters agreed quantitatively with experiments which indicated that the Pb defect was a Si dangling bond at the Si side of the interface. Calculations were made of the local minimum energy structures for 1 and 2 H atoms which interacted with the Pb defect. Reaction energies were deduced for H2 adsorption and H desorption.

Hydrogen and Pb Defects at the (111)Si/SiO2 Interface: an ab initio Cluster Study. B.Tuttle: Physical Review B, 1999, 60[4], 2631-7