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Entropy stabilized off-stoichiometric cubic γ-Cu1−xIx phase containing high-density Cu vacancies

Authors :
Kyunghan Ahn
Myung-Gil Kim
Sungjin Park
Byungki Ryu
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.

Subjects

Subjects :
Physics
QC1-999

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