Morphological evolution in a strained-heteroepitaxial solid droplet on a rigid substrate: Dynamical simulations

作者：Ogurtani Tarik Omer^*; Celik Aytac; Oren Ersin Emre

来源：Journal of Applied Physics, 2010, 108(6): 063527.

DOI：10.1063/1.3483937

• contact angle
• diffusion barriers
• domain boundaries
• drops
• epitaxial layers
• free energy
• interface structure
• internal stresses
• nucleation
• quantum dots
• surface diffusion
• surface energy
• surface morphology
• wetting

A systematic study based on the self-consistent dynamical simulations is presented for the spontaneous evolution of an isolated thin solid droplet (bump) on a rigid substrate, which is driven by the surface drift diffusion induced by the capillary and mismatch stresses. In this study, we mainly focused on the development kinetics of the "Stranski-Krastanow" island type morphology, initiated by the nucleation route rather than the surface roughening scheme. The physicomathematical model, which bases on the irreversible thermodynamics treatment of surfaces and interfaces with singularities [T. O. Ogurtani, J. Chem. Phys. 124, 144706 (2006)], furnishes us to have autocontrol on the otherwise free-motion of the triple junction contour line between the substrate and the droplet without presuming any equilibrium dihedral contract (wetting) angles at the edges. During the development of the bell-shaped Stranski-Krastanow island through the mass accumulation at the central region of the droplet via surface drift diffusion with and/or without growth, the formation of an extremely thin wetting layer is observed. This wetting layer has a thickness of a fraction of a nanometer and covers not only the initial computation domain but also its further extension beyond the original boundaries. We also observed the formation of the multiple islands separated by shallow wetting layers above a certain threshold level of the mismatch strain and/or the size (i.e., volume) of the droplets. This threshold level depends on the initial physicochemical data and the aspect ratio (i.e., shape) of the original droplets. During the course of the simulations, we continuously tracked both the morphology (i.e., the peak height, the extension of the wetting layer beyond the domain boundaries, and the triple junction contact angle) and energetic (the global Helmholtz free energy changes associated with the total strain and surface energy variations) in the system. We observed that the morphology related quantities are reaching certain saturation limits or plateaus, when the growth mode is turned-off. On the other hand, the global Helmholtz free energy showed a steady decrease in time even though the total surface free energy of the droplet reaches a stationary value as expected a priori. Based on these observations and according to the accepted irreversible thermodynamic terminology as coined by celebrated Prigogine, we state that the Stranski-Krastanow type island morphologies are genuine stationary nonequilibrium states.

• 出版日期2010-9-15