KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2013-10-02
Print Publication Date2013-09-30
Permanent link to this recordhttp://hdl.handle.net/10754/315753
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AbstractThe significant diffusion of Ga under Ga-rich conditions in GaAs and GaSb is counter intuitive as the concentration of Ga vacancies should be depressed although Ga vacancies are necessary to interpret the experimental evidence for Ga transport. To reconcile the existence of Ga vacancies under Ga-rich conditions, transformation reactions have been proposed. Here, density functional theory is employed to calculate the formation energies of vacancies on both sublattices and the migration energy barriers to overcome the formation of the vacancy-antisite defect. Transformation reactions enhance the vacancy concentration in both materials and migration energy barriers indicate that Ga vacancies will dominate.
CitationTahini HA, Chroneos A, Bracht H, Murphy ST, Grimes RW, et al. (2013) Antisites and anisotropic diffusion in GaAs and GaSb. Appl Phys Lett 103: 142107. doi:10.1063/1.4824126.
SponsorsThis publication was based on research partially supported by King Abdullah University for Science and Technology (KAUST). Computing resources were provided by the Shaheen supercomputer at KAUST and the High Performance Computing (HPC) facility of Imperial College London.
JournalApplied Physics Letters