金属元素（X = Ge, Sn, Pb, Sb, Bi）掺杂立方CuI的电子结构和光学性质的第一性原理研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-09-04 DOI:10.1016/j.cplett.2025.142409

Qiaoyan Cheng , Mi Zhong , Dai-He Fan , Zheng-Tang Liu

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引用次数: 0

摘要

该第一性原理研究在CuI中掺入Ge、Sn、Pb、Sb和Bi。掺杂导致体积膨胀。稳定性取决于原子大小的匹配。Ge、Sn和Pb形成深层供体水平。Sb和Bi产生较浅的供体水平。所有掺杂剂都具有n型导电性。这使得CuI成为透明导体。铅键是离子键。Sb和Bi成键是中性的。Ge、Sn、Pb促进低能吸收。它们的光学特性与2.2至2.4 eV以上的纯CuI相匹配。Sb和Bi极大地改变了低能光学。Sb和Bi最适合n型使用。锗、锡、铅是光电子学的好材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

First-principles study on the electronic structure and optical properties of metal elements (X = Ge, Sn, Pb, Sb, Bi) doped cubic CuI

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First-principles study on the electronic structure and optical properties of metal elements (X = Ge, Sn, Pb, Sb, Bi) doped cubic CuI

This first principles study dopes CuI with Ge, Sn, Pb, Sb, and Bi. Doping causes volume expansion. Stability depends on atomic size matching. Ge, Sn, and Pb create deep donor levels. Sb and Bi create shallow donor levels. All dopants give n-type conductivity. This makes CuI a transparent conductor. Pb bonding is ionic. Sb and Bi bonding is neutral. Ge, Sn, Pb boost low energy absorption. Their optical properties match pure CuI above 2.2 to 2.4 eV. Sb and Bi change low energy optics greatly. Sb and Bi are best for n-type use. Ge, Sn, Pb are good for optoelectronics.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.