Defects in silicon: The role of vibrational entropy

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Abstract

Vibrational free energies are calculated from first-principles in the same Si periodic supercells routinely used to perform defect calculations. The specific heat, vibrational entropy, and zero-point energy obtained in defect-free cells are very close to the measured values. The importance of the vibrational part of the free energy is studied in the case of two defect problems: the relative energies of the H2 and H2* dimers and the binding energy of a copper pair. In both cases, the vibrational entropy term causes total energy differences to change by about 0.2 eV between 0 and 800 K. We also comment on the rotational entropy in the case of H 2 and the configurational entropy in the case of the Cu pair. These examples illustrate the importance of extending first-principles calculations of defects in semiconductors to include free energy contributions.

Original languageEnglish
Pages (from-to)181-185
Number of pages5
JournalSolid State Communications
Volume128
Issue number5
DOIs
StatePublished - Oct 2003

Keywords

  • A. Semiconductors
  • C. Impurities in semiconductors
  • C. Point defects
  • D. Thermodynamic properties

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