Substrate orientation effects on nanoelectrode lithography: ReaxFF molecular dynamics and experimental study

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The crystallographic orientation of the substrate is an essential parameter in the kinetic mechanism for the oxidation process. Hence, the choice of substrate surface orientation is crucial in nanofabrication industries. In the present work, we have studied qualitatively the influence of substrate orientation in nanoelectrode lithography using ReaxFF reactive molecular dynamics simulation. We have investigated the oxidation processes on (100), (110) and (111) orientation surfaces of silicon at different electric field intensities. The simulation results show the thickness of the oxide film and the initial oxygen diffusion rate follow an order of (100) > (110) > (111) at lower electric field intensities. It also confirms that surfaces with higher surface energy are more reactive at lower electric field intensity. Crossovers occurred at a higher electric field intensity (7 V nm -1) under which the thickness of the oxide film yields an order of T(110) > T(100) > T(111). These types of anomalous characteristics have previously been observed for thermal oxidation of silicon surfaces. Experimental results show different orders for the (100) and (111) substrate, while (110) remains the largest for the oxide thickness. A good correlation has been found between the oxide growth and the orientation-dependent parameters where the oxide growth is proportional to the areal density of the surfaces. The oxide growth also follows the relative order of the activation energies, which could be another controlling factor for the oxide growth. Less activation energy of the surface allows more oxide growth and vice versa. However, the differences between simulation and experimental results probably relate to the empirical potential as well as different time and spatial scales of the process.

Original languageEnglish
Article number295108
Number of pages10
JournalJournal of Physics D: Applied Physics
Issue number29
Publication statusPublished - 20 May 2020


  • ReaxFF MD
  • crystallographic orientation
  • oxidation
  • chemical composition
  • electric field intensity
  • activation energy


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