Journal
PHYSICA B-CONDENSED MATTER
Volume 413, Issue -, Pages 116-119Publisher
ELSEVIER
DOI: 10.1016/j.physb.2012.11.045
Keywords
CuI; Semiconductor; Point defects; First-principles
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Funding
- Natural Science Foundation of Beijing [2091003]
- Institute of Applied Physics and Computational Mathematics in Beijing
- Tsinghua National Laboratory for Information Science and Technology
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Hybrid density functional theory is used to study the formation energies and transition levels of point defects V-Cu, V-I, I-Cu, Cu-I and O-I in CuI. It is shown that the Heyd-Scuseria-Ernzerhof (HSE06) method can accurately describe the band gap of bulk CuI. As a solar cell material, we find that p-type semiconductor CuI can be obtained under the iodine-rich and copper-poor conditions. Our results are in good agreement with experiment and provide an excellent account for tuning the structural and electronic properties of CuI. Crown Copyright (c) 2012 Published by Elsevier B.V. All rights reserved.
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