Structural and electronic properties of CuI doped with Zn, Ga and Al
Document Type
Article
Publication Date
8-2013
Department
Department of Physics
Abstract
The structural and electronic properties of CuI doped with Zn, Ga and Al are investigated using density functional theory. The calculated results find that the solubility of the cation dopants considered is primarily determined by the difference in the electronic configurations between host and dopants. The order of the formation energy of the dopants is predicted to be E(Zn Cu)> E(AlCu)> E(GaCu) in CuI. Furthermore, dopants at the octahedral interstitial sites have lower formation energies as compared to dopants located at the tetrahedral interstitial sites in the lattice. The defect complex consisting of ZnCu and the copper vacancy (ZnCu+VCu) is predicted to be preferred in the lattice, suggesting that incorporation of Zn is expected to enhance the concentration of copper vacancies in CuI.
Publication Title
Journal of Physics and Chemistry of Solids
Recommended Citation
Zhu, J.,
Gu, M.,
&
Pandey, R.
(2013).
Structural and electronic properties of CuI doped with Zn, Ga and Al.
Journal of Physics and Chemistry of Solids,
74(8), 1122-1126.
http://doi.org/10.1016/j.jpcs.2013.03.010
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/6797
