Abstract
An understanding of the dynamics of hydrogen on Si(001) is crucialto understanding gas-source growth, as the presence of hydrogen onthe surface during gas-source growth of silicon and germaniumdramatically changes the kinetics of growth and the morphology ofthe growth surface. We have used a combination of hot scanning tunnelling microscopyexperiments and computational modelling, with the two techniquesinter-relating, to investigate this system. By comparison withexperimental and ab initio results, we have shown that oursemi-empirical tight-binding code is sufficiently accurate tocalculate diffusion barriers on the surface, while being efficientenough to be used in large simulations, such as that of the interaction ofhydrogen with step edges. The behaviour of hydrogen has beeninvestigated for diffusion along dimer rows, from one end of a dimerto the other, across dimer rows, down steps and away from a defect,with good agreement being found between measured and modelleddiffusion barriers. We can now give a full account of the behaviourof hydrogen on the Si(001) surface.
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