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Arrays of nanosized three dimensional islands are known to self-assemble spontaneously on strained heteroepitaxial thin films. We simulate the dynamics using kinetic Monte Carlo method based on a ball and spring lattice model. Green's function and super-particle methods which greatly enhance the computational efficiency are explained.

We study the spontaneous formation of quantum dots in the form of three-dimensional (3D) islands on facetted surfaces in heteroepitaxy. Island development from fast kinetic Monte Carlo (KMC) simulations at low deposition rates is found to follow a layer-by-layer nucleation pathway characterized by energetics driven continuous lateral expansion interrupted by a sequence of independent two-dimensional (2D) upper-layer nucleation events. The process involves only unstable 2D upper-layer nuclei but no unstable 3D nucleus. We have calculated analytically the elastic strain energy of an island in the form of an axisymmetric stepped mound using a small-slope approximation. The total free energy of a system with a 3D island and an adatom bath is obtained. Our theory explains island formation via a free energy driven layer-by-layer nucleation mechanism. Upper-layer nucleation energy barrier, nucleation time, critical radius, and island step spacings are estimated. The relevance of entropic step-step repulsion is discussed. Our theory satisfactorily explains the 3D KMC simulations and may describe the initial evolution of islands in the form of stepped mounds observed in experiments.

Force constants were determined for the C8, C10, C12 and C14 series ofn-alkanes C n H2n + 2 using an approximate SVFF calculation and observed LAM = 1 wave numbers. In this calculation the hydrogen atoms were neglected and only the carbon backbone chain and terminal atoms were considered; this was valid since only low-frequency vibrations were under consideration. Using force constant transfer, the wavenumbers of the LAM = 1 accordion modes for the analogous α-Cn H2n + 1 X and α,ω-Cn H2nX2 species, where X = C1, Br or I were calculated. For α-chloroalkanes and α,ω-dichloroalkanes, them = 1 accordion modes are calculated to be in the 220–130 cm−1 and 200–120 cm−1 regions, respectively. For the bromo- and iodo-analogues them = 1 accordion modes are calculated to be in the 200–100 cm−1, 150–90 cm−1 and in the 170–100, 135–80 cm−1 regions, respectively.

We study the morphological evolution of strained heteroepitaxial films using a kinetic Monte Carlo method in three dimensions. The elastic part of the problem uses a Green's function method. Isolated islands are observed under deposition conditions for deposition rates slow compared with intrinsic surface roughening rates. They are semi-spherical and truncated conical for high and low temperature cases respectively. Annealing of films at high temperature leads to the formation of closely packed islands consistent with an instability theory. At low temperature, pits form via a layer-by-layer nucleation mechanism and subsequently develop into grooves., Comment: 4 pages, 4 figures