Calculation of surface diffusivity and residence time by molecular dynamics with application to nanoscale selective-area growth

S Almeida and E Ochoa and JJ Chavez and XW Zhou and D Zubia, JOURNAL OF CRYSTAL GROWTH, 423, 55-60 (2015).

DOI: 10.1016/j.jcrysgro.2015.04.036

The surface diffusivity and residence time were calculated by molecular dynamics simulations in order to solve the surface diffusion equations for selective-area growth. The calculations for CdTe/CdS material system were performed in substrates with Cd termination and S termination. The surface diffusivity and residence time were obtained at different temperatures (600 K, 800 K. 1000 K, 1200 K, and 1400 K). The thermal activation energies were extracted from Arrhenius equation for each substrate termination. Thereafter, values obtained by molecular dynamics were used in a surface diffusion model to calculate the surface concentration profile of adatoms. Alternating the surface termination has the potential to achieve nanoscale selective-area growth without the need of a dielectric film as a mask. (C) 2015 Elsevier By. All rights reserved.

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