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Z1/Z2 defects in 4H-SiC.

T A G Eberlein1, R Jones, P R Briddon

  • 1School of Physics, University of Exeter, Exeter EX4 4QL, United Kingdom.

Physical Review Letters
|July 15, 2003
PubMed
Summary

First-principles calculations reveal a stable interstitial-nitrogen-interstitial-carbon defect in 4H-silicon carbide (4H-SiC). This defect exhibits bistability and negative-U properties, impacting electronic characteristics in n-type 4H-SiC materials.

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Computational Materials Science

Background:

  • Nitrogen-related defects are common in 4H-silicon carbide (4H-SiC) and influence its electronic properties.
  • Understanding defect behavior is crucial for optimizing 4H-SiC for electronic applications.
  • Existing models for Z(1)/Z(2) defects require further clarification.

Purpose of the Study:

  • To investigate the atomic structure and properties of Z(1)/Z(2) defects in 4H-SiC using first-principles calculations.
  • To determine the thermal stability, charge state behavior, and electronic levels of these defects.
  • To clarify the microscopic origin of the Z(1)/Z(2) defect, specifically exploring a nitrogen-carbon interstitial complex.

Main Methods:

  • Density Functional Theory (DFT) based first-principles calculations.
  • Modeling of point defects in the 4H-SiC lattice.
  • Analysis of defect formation energies, charge transition levels, and vibrational properties.

Main Results:

  • Identification of an interstitial-nitrogen-interstitial-carbon (N_i-C_i) complex as a likely candidate for the Z(1)/Z(2) defect.
  • Demonstration of exceptional thermal stability for the N_i-C_i defect.
  • Confirmation of bistable configurations and negative-U character for the N_i-C_i defect.
  • Calculated donor and acceptor levels are in close agreement with experimentally observed levels attributed to the Z(1)/Z(2) defect.

Conclusions:

  • The interstitial-nitrogen-interstitial-carbon defect is a highly stable, bistable, negative-U defect in 4H-SiC.
  • This N_i-C_i defect is a strong candidate for explaining the experimentally observed Z(1)/Z(2) defect in n-type 4H-SiC.
  • The findings provide a microscopic understanding of a key defect impacting 4H-SiC performance.

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