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.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
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.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)