Unveiling the effect of vacancy defects on structural, mechanical, electronic and diffusion properties of copper (I) iodide

被引：6

作者：

Thomas, Siby ^{[1
,2
]}

Hildreth, Owen ^{[1
]}

Zaeem, Mohsen Asle ^{[1
]}

机构：

[1] Colorado Sch Mines, Dept Mech Engn, 1500 Illinois St, Golden, CO 80401 USA

[2] Tech Univ Munich TUM, Dept Elect & Comp Engn, Karlstr 45-47, D-80333 Munich, Germany

来源：

SCRIPTA MATERIALIA | 2022年 / 213卷

基金：

美国国家科学基金会;

关键词：

CuI; Vacancy defects; Elastic constants; Electronic properties; Diffusion coefficients; OPTICAL-PROPERTIES; CRYSTAL-STRUCTURE; SELF-DIFFUSION; CUI; HALIDES; DENSITY;

D O I：

10.1016/j.scriptamat.2022.114634

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Effects of vacancy defects on formation energies, mechanical stability, electronic properties and diffusion coefficients in copper (I) iodide (CuI) are investigated by first-principles calculations. A temperature-dependent behavior for vacancy formation energy is observed that is explained by the anharmonicity of lattice vibrations at high temperatures. Both Cu and I vacancy defects enhance the electronic conductivity. Cu diffusion is more predominant, because CuI has a less stable structure in the presence of Cu vacancy and atomic bonds of CuI also possess the least stability with Cu vacancies. This study found that the diffusivity increases with an increase of defect concentration and temperature, and Cu diffusion is dominant in CuI regardless of the type of the defect or temperature.

引用

页数：6

共 48 条

[11] Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics [J].