Recent progress in the growth of nanostructures on nonplanar (patterned) substrates has brought to the forefront issues related to atomic-level surface and subsurface stress and strain field variations, as these govern the process of formation of such nanostructures and strongly affect their physical properties. In this work, we use atomistic simulations to study the atomically resolved displacements, stresses, strains, and the strain energy in laterally finite nanoscale Si(001) mesas, uncovered and covered with the lattice-mismatched Ge overlayers. The spatial variations of the stress are examined both across the surface profile of the mesas and in the direction down to the substrate. We find that the hydrostatic stress and strain at the Ge∕Si interface undergo rapid changes from tensile in the interior of the Si mesa to compressive in the Ge overlayer, with the transition taking place over distances of the order of Si lattice constant. Substantial relaxation of the hydrostatic stress and strain, in both the lateral and vertical directions, is observed in the Ge overlayer, in the Si(001) mesa interior, and in the substrate. Atomic displacement fields, computed in the Ge overlayer and in the Si(001) mesa interior, demonstrate considerable inhomogeneity due to both finite geometry effects and the lattice-mismatched Ge overlayer–induced stresses. The maximum magnitude of displacements is as large as 0.7Å, even in the case of uncovered Si(001) mesa. Moreover, we find nonzero displacements in the Si substrate as far deep as 100ML (monolayer) from the Ge∕Si interface, showing that a substantial degree of the misfit-induced stress accommodation occurs through relaxation in the Si(001) mesa interior and the substrate. The topology of the equal displacement contours, in regions adjacent to the mesa edges and corners, is close to semielliptical. To reveal the impact of stress accommodation in the mesa interior and in the substrate, we compute the strain energies of the Ge overlayer atoms as a function of both the Si(001) mesa height and the Ge overlayer thickness. We find that the normalized (per Ge atom) elastic energy of a fixed thickness overlayer decreases with increasing mesa depth. At a fixed mesa height, the Ge overlayer energy per Ge atom increases as a function of Ge overlayer thickness. In both cases, the dependencies are shown to be adequately fitted with exponential forms. The shear stresses in both bare and 16ML thick Ge overlayer covered mesa systems show dramatic variations in both lateral and vertical directions. These variations are responsible for nonlinear stress-strain behavior in the regions around the finite geometry features (i.e., edges and corners).
Read full abstract