Structural and electronic properties of CuI doped with Zn, Ga and Al

Document Type

Article

Publication Date

8-1-2013

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. © 2013 Elsevier Ltd. All rights reserved.

Publication Title

Journal of Physics and Chemistry of Solids

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