掺铕磷酸铅的光学和电子性质的计算研究

IF 4 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Optical and Quantum Electronics Pub Date : 2025-09-10 DOI:10.1007/s11082-025-08439-y

Aldimar Machado Rodrigues, Jocelia Silva Machado Rodrigues, Érico Raimundo Pereira de Novais, Andréa de Lima Ferreira Novais, Divanizia do Nascimento Souza

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引用次数: 0

摘要

本文利用密度泛函理论（DFT）研究了铕掺杂对磷酸铅的影响。对结构\(\text {Pb}_{5}\text {P}_{8}\text {O}_{26}\):Eu和\(\text {Pb}_{6}\text {P}_{8}\text {O}_{26}\):Eu进行了分析，分别考虑了取代缺陷和间隙缺陷。评估了态的联合密度（JDOS）、实、虚介电函数、电子能量损失谱（EELS）以及在虚频率轴上的计算响应。通过对结构的电子态和连接密度的分析，揭示了掺杂对电子跃迁的有利作用，表明这些化合物在光电和储能器件中具有潜在的应用前景。研究结果强调了稀土掺杂对调整磷酸铅基材料的结构和光学性质的重要性。

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Computational investigation of the optical and electronic properties of europium-doped lead phosphate

This work investigates the effects of europium doping in lead phosphate using Density Functional Theory (DFT). The structures \(\text {Pb}_{5}\text {P}_{8}\text {O}_{26}\):Eu and \(\text {Pb}_{6}\text {P}_{8}\text {O}_{26}\):Eu were analyzed, considering substitutional and interstitial defects, respectively. Joint densities of states (JDOS), real and imaginary dielectric functions, and electronic energy loss spectra (EELS) and the calculated response on the imaginary frequency axis were evaluated. The analysis of the electronic states and the joint density of the states of the structures revealed electronic transitions favored by doping, indicating that these compounds have potential for use in optoelectronic and energy storage devices. The results highlight the importance of rare earth doping for tuning structural and optical properties in materials based on lead phosphate.

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来源期刊

Optical and Quantum Electronics 工程技术-工程：电子与电气

CiteScore

4.60

自引率

20.00%

发文量

810

审稿时长

3.8 months

期刊介绍： Optical and Quantum Electronics provides an international forum for the publication of original research papers, tutorial reviews and letters in such fields as optical physics, optical engineering and optoelectronics. Special issues are published on topics of current interest. Optical and Quantum Electronics is published monthly. It is concerned with the technology and physics of optical systems, components and devices, i.e., with topics such as: optical fibres; semiconductor lasers and LEDs; light detection and imaging devices; nanophotonics; photonic integration and optoelectronic integrated circuits; silicon photonics; displays; optical communications from devices to systems; materials for photonics (e.g. semiconductors, glasses, graphene); the physics and simulation of optical devices and systems; nanotechnologies in photonics (including engineered nano-structures such as photonic crystals, sub-wavelength photonic structures, metamaterials, and plasmonics); advanced quantum and optoelectronic applications (e.g. quantum computing, memory and communications, quantum sensing and quantum dots); photonic sensors and bio-sensors; Terahertz phenomena; non-linear optics and ultrafast phenomena; green photonics.