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Dispersion interactions in silicon allotropes.

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Accurately predicting silicon allotrope stability requires accounting for van der Waals dispersion forces. Standard density functional theory (DFT) methods without this correction yield incorrect relative energies for silicon polymorphs.

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Area of Science:

  • Materials Science
  • Quantum Chemistry
  • Solid-State Physics

Background:

  • Van der Waals interactions are crucial for weakly bound solids.
  • Accurate modeling of covalent solids also necessitates considering these dispersion forces.
  • Previous studies often overlooked dispersion's role in covalently bonded systems.

Purpose of the Study:

  • To investigate the impact of van der Waals dispersion on the relative stability of silicon allotropes.
  • To compare the performance of periodic local MP2 and DFT-D3 methods against standard DFT.
  • To evaluate the energetic ordering of 11 known and hypothetical crystalline silicon structures.

Main Methods:

  • Application of periodic local Møller–Plesset perturbation theory of the second kind (MP2).
  • Utilized density functional theory (DFT) with Grimme's empirical -D3 dispersion correction.
  • Calculated relative energies for 11 silicon polymorphs, including novel structures.

Main Results:

  • Both DFT-D3 and local MP2 methods yielded similar, distinct energy orderings for silicon polymorphs.
  • Standard DFT calculations without dispersion correction produced significantly different relative stability predictions.
  • The inclusion of van der Waals dispersion critically altered the predicted stability landscape of silicon structures.

Conclusions:

  • A correct quantum-chemical description of van der Waals dispersion is essential for accurately predicting the relative stability of covalently bound silicon allotropes.
  • Standard DFT methods require dispersion corrections (like DFT-D3) for reliable predictions of silicon polymorph energetics.
  • This study highlights the universal importance of van der Waals interactions across different classes of solid materials.