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Optical properties of single crystalline copper iodide with native defects: Experimental and density functional theoretical investigation

光致发光 价(化学) 密度泛函理论 空位缺陷 碘化物 半导体 化学 带隙 材料科学 吸收光谱法 吸收(声学) 杂质 结晶学 分析化学(期刊) 分子物理学 光电子学 无机化学 计算化学 光学 物理 复合材料 有机化学 色谱法
作者
Satoshi Koyasu,Naoto Umezawa,Akira Yamaguchi,Masahiro Miyauchi
出处
期刊:Journal of Applied Physics [American Institute of Physics]
卷期号:125 (11) 被引量:32
标识
DOI:10.1063/1.5082865
摘要

Copper iodide (CuI) is an attractive transparent p-type semiconductor, and we investigated the relationship between the optical property and native defects in CuI using experimental and theoretical studies. To exclude neither surface impurity nor interface strain, we used well-defined CuI single crystals with native defects, i.e., Cu-rich CuI and I-rich CuI, as well as highly pure CuI, which were prepared by post-annealing treatment of the CuI single crystal under controlled atmosphere. The optical absorption and photoluminescence (PL) properties of these samples were then carefully evaluated. Consequently, two absorption signals (AB1: 2.9 eV, AB2: 2.7 eV) and two PL peaks (PL1: 2.9 eV, PL2: 1.8 eV) were observed. The AB1, AB2, and PL1 signals were obvious under I-rich conditions, whereas the PL2 signal was dominant in the Cu-rich sample. To discuss the origin of these absorption and PL signals, we calculated the absorption and emission energies of defects in CuI using the density function theory (DFT). As a result, AB1 and PL1 are assigned to the transition and recombination between copper vacancy (VCu) and conduction band, while PL2 is assigned to the recombination from the iodine vacancy (VI) to the valence band. Most interestingly, AB2 is presumed to be due to the transition from the valence band to antisites of iodine substituted for copper (ICu), which can be reasonably explained by the off-center model of substituted iodine ions. This work will contribute to developing and understanding opto-electrical devices using CuI.
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