Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 18, Issue 5, Pages 1495-1508Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/18/5/002
Keywords
-
Categories
Ask authors/readers for more resources
Electronic structure, formation energies, transition levels, and concentration of intrinsic defects in wurtzite ZnO are investigated by the projector augmented wave method in the generalized gradient approximation. Interstitials, vacancies, and antisites at different charge states are considered. Convergence of the formation energies of various intrinsic point defects is carefully checked, and comparison with earlier results is made and discussed. Even though there exists a difference for the calculated formation energies of certain defects, our calculations also show that oxygen and zinc vacancies are the dominant intrinsic donor and acceptor defects in ZnO, indicating a consistency among results by different methods. The oxygen vacancy is not expected to be the main source of strong n-type conductivity in the unintentionally doped ZnO, due to its deep level in the bandgap, but it must be the origin of the experimentally observed visible photoluminescence band centred between 2.3 and 2.5 eV.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available