First - principles study of adsorption and diffusion on Ge / Si ( 001 ) - ( 2 · 8 ) and Ge / Si ( 105 ) - ( 1 · 2 ) surfaces

Using first-principles total-energy calculations, we have investigated the adsorption and diffusion of Si and Ge adatoms on Ge/ Si(001)-(2 · 8) and Ge/Si(105)-(1 · 2) surfaces. The dimer vacancy lines on Ge/Si(001)-(2 · 8) and the alternate SA and rebonded SB steps on Ge/Si(105)-(1 · 2) are found to strongly influence the adatom kinetics. On Ge/Si(001)-(2 · 8) surface, the fast diffusion path is found to be along the dimer vacancy line (DVL), reversing the diffusion anisotropy on Si(001). Also, there exists a repulsion between the adatom and the DVL, which is expected to increase the adatom density and hence island nucleation rate in between the DVLs. On Ge/Si(105)-(1 · 2) surface, the overall diffusion barrier of Si(Ge) along ð 501Þ direction is relative fast with a barrier of 0.83(0.61) eV, despite of the large surface undulation. This indicates that the adatoms can rapidly diffuse up and down the (105)-faceted Ge hut island. The diffusion is also almost isotropic along [010] and 1⁄2 501 directions. 2007 Elsevier B.V. All rights reserved.