Structures and local electronic states of dislocation loop jn 4H-SiC via a linear-scaling tight-binding study

Fusanori Hamasaki, Kenji Tsuruta

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The atomic- and electronic-level structures of a dislocation loop and a stacking fault in 4H-SiC crystal are investigated by using large-scale tight-binding (TB) molecular-dynamics simulation. We employ a linear-scaling TB method implemented on a parallel computer in order to accelerate the 9,600-atoms calculation which is required for such a nanoscale simulation. We find that the initial configuration that involves unstable C-C networks around the dislocation loop is relaxed to a structure having six-membered rings, and that the distribution of electron populations is inhomogeneous on the loop. The local electronic density of states shows two peaks in the bulk band gap, where one of these peaks may correspond to the defect state observed in EBIC and CL experiments.

Original languageEnglish
Pages (from-to)672-676
Number of pages5
JournalMaterials Transactions
Volume52
Issue number4
DOIs
Publication statusPublished - Apr 2011

Fingerprint

Electronic density of states
Stacking faults
Electronic states
Dislocations (crystals)
Molecular dynamics
Energy gap
scaling
Atoms
Defects
Crystals
Electrons
Computer simulation
electronics
parallel computers
electronic levels
Experiments
crystal defects
simulation
molecular dynamics
rings

Keywords

  • Dislocation
  • Electronic structure
  • O(N) tight-binding method
  • Silicon carbide
  • Stacking fault

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering
  • Mechanics of Materials

Cite this

Structures and local electronic states of dislocation loop jn 4H-SiC via a linear-scaling tight-binding study. / Hamasaki, Fusanori; Tsuruta, Kenji.

In: Materials Transactions, Vol. 52, No. 4, 04.2011, p. 672-676.

Research output: Contribution to journalArticle

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