Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 74, Issue 8, Pages 1122-1126Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2013.03.010
Keywords
Optical materials; Semiconductors; Ab initio calculations; Defects; Electronic structure
Funding
- National Natural Science Foundation of China [10875085, 91022002, 2011YQ13001902]
- Innovation Program of Shanghai Municipal Education Commission [11ZZ29]
- Department of Physics, Michigan Technological University
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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(Al-Cu) > E(Ga-Cu) 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 Zn-Cu and the copper vacancy (Zn-Cu+V-Cu) is predicted to be preferred in the lattice, suggesting that incorporation of Zn is expected to enhance the concentration of copper vacancies in CuI. (C) 2013 Elsevier Ltd. All rights reserved.
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