Tight-binding simulations were made of a Si adatom on a surface containing a {311} facet in order to explain the role of the {311} facet in the selective epitaxial growth of Si(100). The adatom was observed to diffuse from the {311} facet to the Si(100) surface along a trough between the dimer rows on the Si(100) surface. It was also confirmed that adatoms diffused easily to the Si(100) surface because, after the adatom had surmounted the first energy barrier to diffuse to the step edge near to the {311} facet, there was no additional Schwoebel barrier and the other energy barriers gradually decreased to the top of the dimer row of Si(100). The trough pathway between dimer rows on the Si(100) surface was energetically more favorable than was the direct pathway to the dimer row.

Diffusion of Adatom in the Selective Epitaxial Growth of Si(100): a Molecular Dynamics Study. Lee, G.D., Hong, S., Kim, H.W., Yoon, E.: Applied Physics Letters, 2006, 88[23], 231909