The properties of isolated dangling bonds on hydrogenated 2H-SiC surfaces

Blair R. Tuttle, Sokrates T. Pantelides

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Using state-of-the-art electronic structure methods, we calculate the properties of silicon and carbon dangling bonds at several hydrogenated SiC surfaces including polar and non-polar cases. Generally, carbon defect levels are in the lower portion of the SiC band gap whereas silicon defect levels are in the upper portion. Additionally, surface work functions and hydrogen desorption energies are calculated and compared with experimental data. Carbon dangling bonds with hetero-polar back-bonding appear consistent with constraints derived from experiments on device quality nano-porous SiC. Finally, we make superhyperfine predictions which may help identify back bonded atoms involved in defect complexes.

Original languageEnglish (US)
Pages (from-to)109-114
Number of pages6
JournalSurface Science
Volume656
DOIs
StatePublished - Feb 1 2017

Fingerprint

Dangling bonds
Carbon
Silicon
Defects
carbon
defects
silicon
Electronic structure
Hydrogen
Desorption
Energy gap
desorption
electronic structure
Atoms
hydrogen
predictions
atoms
Experiments
energy

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

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The properties of isolated dangling bonds on hydrogenated 2H-SiC surfaces. / Tuttle, Blair R.; Pantelides, Sokrates T.

In: Surface Science, Vol. 656, 01.02.2017, p. 109-114.

Research output: Contribution to journalArticle

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AB - Using state-of-the-art electronic structure methods, we calculate the properties of silicon and carbon dangling bonds at several hydrogenated SiC surfaces including polar and non-polar cases. Generally, carbon defect levels are in the lower portion of the SiC band gap whereas silicon defect levels are in the upper portion. Additionally, surface work functions and hydrogen desorption energies are calculated and compared with experimental data. Carbon dangling bonds with hetero-polar back-bonding appear consistent with constraints derived from experiments on device quality nano-porous SiC. Finally, we make superhyperfine predictions which may help identify back bonded atoms involved in defect complexes.

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