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Thermodynamic Formation Properties of Point Defects in Germanium Crystal

Authors
  • luo;, jinping
Publication Date
Jun 06, 2022
Identifiers
DOI: 10.3390/ma15114026
OAI: oai:mdpi.com:/1996-1944/15/11/4026/
Source
MDPI
Keywords
Language
English
License
Green
External links

Abstract

Point defects are crucial in determining the quality of germanium crystals. A quantitative understanding of the thermodynamic formation properties of the point defects is necessary for the subsequent control of the defect formation during crystal growth. Here, molecular dynamics simulations were employed to investigate the formation energies, total formation free energies and formation entropies of the point defects in a germanium crystal. As far as we know, this is the first time that the total formation free energies of point defects in a germanium crystal have been reported in the literature. We found that the formation energies increased slightly with temperature. The formation free energies decreased significantly with an increase in temperature due to the increase in entropy. The estimated total formation free energies at the melting temperature are ~1.3 eV for self-interstitial and ~0.75 eV for vacancy, corresponding to a formation entropy of ~15 kB for both types of point defects.

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