Antisites and anisotropic diffusion in GaAs and GaSb

Tahini, H. A.; Bracht, H.; Chroneos, Alexander; Grimes, R. W.; Murphy, S. T.; Schwingenschlögl, Udo

Antisites and anisotropic diffusion in GaAs and GaSb

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Antisites and anisotropic diffusion in GaAs and GaSb.pdf (1.1 MB)

Type

Article

Authors

Tahini, H. A.
Bracht, H.
Chroneos, Alexander
Grimes, R. W.
Murphy, S. T.
Schwingenschlögl, Udo

KAUST Department

Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division

Online Publication Date

2013-10-02

Print Publication Date

2013-09-30

Date

2013-10-02

Abstract

The 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.

Citation

Tahini 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.

Acknowledgements

This 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.