Electronic structure and optical properties of LiNbO3 crystal doped with Zn, Fe, and Cu: a first-principles calculation

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-08-13 DOI:10.1016/j.ssc.2025.116109

Zhehua Yan , Li Dai , Ruirun Chen , Hongyu Xu , Hongtao Chen

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引用次数: 0

Abstract

This study employs first-principles calculations to explore Zn/Fe/Cu co-doped LiNbO₃ crystals for holographic storage optimization. Results reveal that Cu 3d and Fe 3d orbitals govern impurity states within the bandgap, while Zn²⁺ doping modulates defect configurations via concentration-dependent site occupation. Below threshold concentrations, Zn²⁺ preserves Fe³⁺/Cu²⁺ occupancy at Li sites, whereas excess Zn²⁺ drives Fe³⁺/Cu²⁺ to Nb sites due to steric effects. High [Li]/[Nb] ratios suppress intrinsic defects, enabling self-compensated

{F e}_{N b}^{2 -} + {C u}_{L i}^{+} + {Z n}_{L i}^{+}

complexes that intensify 452 nm (Cu-related) and 649 nm (Fe-related) absorption peaks. The optimized configuration of high [Li]/[Nb] ratios model exhibits enhanced photoconductivity and reduced holographic writing time through minimized electron trapping and improved charge transport. These synergistic effects arise from tailored defect engineering, where Zn²⁺ optimizes dopant distribution while Li-rich conditions stabilize the defect complex. The dual absorption peaks facilitate efficient charge transfer for holographic recording and readout, positioning Zn:Fe:Cu:LiNbO₃ crystal as a promising candidate for high-speed, high-fidelity optical storage systems with balanced photo response and damage resistance.

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掺杂Zn、Fe和Cu的LiNbO3晶体的电子结构和光学性质：第一性原理计算

本研究采用第一性原理计算探索Zn/Fe/Cu共掺杂LiNbO3晶体的全息存储优化。结果表明，Cu 3d和Fe 3d轨道控制带隙内的杂质态，而Zn2+掺杂通过浓度依赖性的占位调节缺陷构型。在阈值浓度下，Zn2+保留了Fe3+/Cu2+在Li位点的占用，而过量的Zn2+由于位阻效应将Fe3+/Cu2+驱动到Nb位点。高[Li]/[Nb]比值抑制了固有缺陷，使自补偿的FeNb2−+CuLi++ZnLi+配合物增强了452 nm （cu相关）和649 nm （fe相关）吸收峰。优化后的高[Li]/[Nb]比模型通过最小化电子捕获和改善电荷输运，增强了光电导率，缩短了全息书写时间。这些协同效应来自于定制缺陷工程，其中Zn2+优化了掺杂剂分布，而富锂条件稳定了缺陷复合物。双吸收峰促进了全息记录和读出的有效电荷转移，使Zn:Fe:Cu:LiNbO3晶体成为具有平衡光响应和抗损伤性的高速高保真光存储系统的有希望的候选人。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.