Formation energies of substitutional NAs and split interstitial complexes in dilute GaAsN alloys with different growth orientations
Abstract
To quantitatively evaluate the formation energies of the (N-N)As/(N-As)As/(As-As)As split interstitials in dilute GaAsN alloys, first-principles total-energy calculations using a projector augmented wave method are performed. The formation energies for different defects are calculated as a function of the atomic chemical potentials of constituent elements. We compare the formation energies for the NAs substitution and split interstitial complexes based on the traditional (100) and high-index GaAs (311) A/B plane under Ga-rich and As-rich conditions. According to the results of comparison, the chemical potential condition of forming-related defect and the dominant defect for all planes are determined.
- Publication:
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Applied Physics A: Materials Science & Processing
- Pub Date:
- January 2018
- DOI:
- 10.1007/s00339-017-1536-7
- Bibcode:
- 2018ApPhA.124..108L