Effective algorithm for simulations of layer-by-layer growth during pulsed-laser deposition

Vít Gabriel, Pavel Kocán, and Václav Holý
Phys. Rev. E 102, 063305 – Published 14 December 2020

Abstract

The atomistic simulation of materials growing in the layer-by-layer mode by the pulsed-laser deposition is a significant challenge mainly due to the short timescales in which the fastest processes on the surface occur together with long periods between pulses. We present a kinetic Monte Carlo algorithm which overcomes the scaling problem by approximation of fast diffusion and by neglecting complex chemical processes. The atomic diffusion is modeled as a two-dimensional gas of material units on each layer. The model is based on a few elementary processes—the condensation of units on the surface, their dissolution back to the gas, and interlayer transport, which can be influenced by the Ehrlich-Schwoebel barrier. With these simplifications, the computational time of the algorithm scales only linearly with the size of the substrate while describing physically relevant growth kinetics. We demonstrate that the simplified model is suitable for simulations of layered growth of thin films in the range from quasicontinuous deposition to low-frequency cases. The model is successfully implemented to provide an alternative explanation of the time evolution of layer coverages by interlayer transport after pulses of deposition experimentally observed during perovskite growth [G. Eres et al., Phys. Rev. B 84, 195467 (2011)].

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  • Received 15 July 2020
  • Revised 12 October 2020
  • Accepted 24 November 2020

DOI:https://doi.org/10.1103/PhysRevE.102.063305

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Vít Gabriel* and Pavel Kocán

  • Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 180 00 Prague 8, Czech Republic

Václav Holý

  • Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16 Prague 2, Czech Republic

  • *vit.gabriel@mff.cuni.cz

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Vol. 102, Iss. 6 — December 2020

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