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Title: Threshold displacement energy in GaN; Ab initio molecular dynamics study

Large-scale ab initio molecular dynamics method has been used to determine the threshold displacement energies, Ed, along five specific directions and to determine the defect configurations created during low energy events. The Ed shows a significant dependence on direction. The minimum Ed is determined to be 39 eV along the <-1010> direction for a gallium atom and 17.0 eV along the <-1010> direction for a nitrogen atom, which are in reasonable agreement with the experimental measurements. The average Ed values determined are 73.2 and 32.4 eV for gallium and nitrogen atoms, respectively. The N defects created at low energy events along different crystallographic directions have a similar configuration (a N-N dumbbell configuration), but various configurations for Ga defects are formed in GaN.
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Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0021-8979; JAPIAU; 8208; KC0201020; TRN: US1000352
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics, 105(12):123527, 1-5; Journal Volume: 105; Journal Issue: 12
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE; GALLIUM NITRIDES; MOLECULAR DYNAMICS METHOD; ATOMIC DISPLACEMENTS; DEFECTS; ab initio molecular dynamics; defect configurations; threshold displacement energies; GaN; Environmental Molecular Sciences Laboratory