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Entropy stabilized off-stoichiometric cubic γ-Cu1−xIx phase containing high-density Cu vacancies
- Source :
- AIP Advances, Vol 11, Iss 9, Pp 095018-095018-7 (2021)
- Publication Year :
- 2021
- Publisher :
- AIP Publishing LLC, 2021.
-
Abstract
- Copper iodide (CuI) has gained attention as a highly conductive p-type transparent material. Here, we investigate the phase stability of I-rich cubic CuI phases with Cu-vacancy defects by performing hybrid-density functional theory calculations. In the Cu-rich equilibrium condition, the nearly stoichiometric phase is the ground state with quenched Cu-vacancy defects, and the Cu-vacancy defect is a major acceptor responsible for the intrinsic p-type conductivity. In contrast, in the I-rich condition, the off-stoichiometric Cu1−xIx phase (x = 0.5–0.55) containing high-density Cu vacancies is stabilized with configuration entropy from Cu vacancies. As the off-stoichiometric phases contain high-density neutral Cu vacancies, the hole transport can be hindered, and the hole mobility could be reduced.
Details
- Language :
- English
- ISSN :
- 21583226
- Volume :
- 11
- Issue :
- 9
- Database :
- Directory of Open Access Journals
- Journal :
- AIP Advances
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.33de1059bd44b6b901de3851eb17c3
- Document Type :
- article
- Full Text :
- https://doi.org/10.1063/5.0060622