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Modeling SiGe through classical molecular dynamics simulations: chasing an appropriate empirical potential

L. Martín, I. Santos, P. López, L. A. Marqués, M. Aboy, and L. Pelaz

2018 Spanish Conference on Electron Devices (CDE), 1-4 (2018)

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Abstract:

We used classical molecular dynamics simulations to reproduce basic properties of Si, Ge and SiGe using different empirical potentials available in the literature. The empirical potential that offered the better compromise with experimental data was used to study the surface stability of these materials. We considered the (100), (100)2x1 and (111) surfaces, and we found the processing temperature range to avoid the structural degradation of studied surfaces.

DOI: 10.1109/CDE.2018.8597030

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Funded by:

• TEC2017-86150-P: Atomistic modeling of epitaxial growth mechanisms of SiGe,
  
• VA097P17: Atomistic modeling of strain release mechanisms for nanostructure growth in SiGe,
  
• VA119G18: Study of advanced technological processes for manufacturing nanometric electronic devices through predictive simulation techniques,
  

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