Radiation Physics and Chemistry最新文献_第9页

Determination of lead isotopic ratios for nuclear forensic signatures from Mpumalanga Province, South Africa 南非姆普马兰加省核法医特征中铅同位素比率的测定

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-21 DOI: 10.1016/j.radphyschem.2026.113659

Murorunkwere Beatrice, Noxolo Manyoba, Manny Mathuthu

South Africa has seven uranium provinces scattered across different national provinces and consisting of different ore deposits. As a signatory to the Pelindaba NPT Treaty, the country is required by the International Atomic Energy Agency (IAEA) to develop its own National Nuclear Forensics Library (NNFL). Nuclear forensic science provides an essential tool to examine nuclear and other radioactive materials, as well as provide evidence that the material was out of regulatory control and was being trafficked. Once the nuclear or radioactive material is seized, the identification of the material and determination of its source is of prime importance. One of the key signatures in nuclear forensics is the isotopic analysis of lead (Pb), which can serve as a fingerprint for nuclear materials. The lead isotopic composition varies between the mining locations, depending on the geological settings. In this study, samples were collected from different mines of Mpumalanga Province. Lead isotopic ratios of the uranium ore were determined using inductively coupled plasma mass spectrometer (ICP-MS) PerkinElmer NexION 2000. According to the results of the lead-lead (Pb–Pb) geochemistry, detrital pyrites make up the mineralization of the uranium ore. The isotopic ratios differed among various ore bodies, which could act as their distinct fingerprints. Additionally, this study provided compelling evidence of the differences between BT and ET, and BT and WT samples. But for the ET-WT pair, it suggested that samples were most likely taken from the same mine shaft.

南非有七个铀矿省，分布在不同的国家省份，由不同的矿床组成。作为《佩林达巴核不扩散条约》的签署国，国际原子能机构（IAEA）要求该国发展自己的国家核法医图书馆（NNFL）。核法医科学是检查核材料和其他放射性材料的重要工具，并提供证据证明这些材料已脱离监管控制并正在被贩运。一旦核材料或放射性材料被扣押，材料的鉴定和其来源的确定是至关重要的。核取证的关键特征之一是铅（Pb）的同位素分析，它可以作为核材料的指纹。铅的同位素组成在不同的采矿地点有所不同，这取决于地质环境。在本研究中，样本采集自姆普马兰加省的不同矿山。采用PerkinElmer NexION 2000电感耦合等离子体质谱仪（ICP-MS）测定铀矿石的铅同位素比值。铅-铅（Pb-Pb）地球化学结果表明，碎屑黄铁矿构成了铀矿石的成矿作用，不同矿体的同位素比值不同，可以作为其独特的指纹。此外，本研究提供了令人信服的证据，证明BT和ET以及BT和WT样本之间存在差异。但对于ET-WT对，它表明样本很可能取自同一个矿井。

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引用次数: 0

On equivalence of metal-dielectric and single-layer dielectric waveguides in the problems of accelerator physics 加速器物理问题中金属介质波导与单层介质波导的等价性

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-21 DOI: 10.1016/j.radphyschem.2026.113644

M.I. Ivanyan , B.A. Grigoryan , A.H. Grigoryan , L.V. Aslyan , A.S. Vardanyan , V.G. Khachatryan , M.Z. Karalyan , V. Sh Avagyan

The impedance characteristics of a cylindrical waveguide with a two-layer wall are compared with similar characteristics both an open dielectric waveguide and a waveguide with a perfectly conducting wall inside coated by a dielectric layer. Based on the analysis, a conclusion is made about their interchangeability, and in some important cases – about the preference for using an open dielectric waveguide when solving problems of particle radiation in waveguides and their application.

将两层壁圆柱波导的阻抗特性与开放介质波导和内壁涂有介质层的波导的阻抗特性进行了比较。在分析的基础上，得出了它们的互换性，以及在一些重要的情况下，在解决波导中的粒子辐射问题及其应用时，更倾向于使用开放介质波导的结论。

引用次数: 0

Intra-pulse sub-structure sensing of accelerated electrons 加速电子的脉冲内子结构传感

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-20 DOI: 10.1016/j.radphyschem.2026.113653

D.A. Bradley , A. Basaif , A. Oresegun , H.T. Zubair , H.M. Zin , K.Y. Choo , S.A. Ibrahim , F. Moradi , M. Alkhorayef , Tingyu Wang , Jianxiang Wen , E. Lewis , H.A. Abdul-Rashid

Examination is made of the temporal pattern of 6–15 MeV electrons, specifically at the dose-rates familiar in use of conventional linacs. The observed intra-pulse sub-structure variations are a manifestation of linac power modifications (modulation occurring within the duration of a single accelerator pulse) and inter-bunch electron repulsion. The measurement system, focal in providing sub-μs temporal resolution as well as capability in covering the dose per pulse dynamic range, comprises an in-house fabricated Ge-doped fiber-sensor, a photon-counting circuit, a multi-pixel photon counter (MPPC), and a fast digital oscilloscope. Together with the observed pulse decay-time and magnitude of afterglow, the variations in intra-pulse sub-structure captured by the system can be expected to have influence upon the accuracy of dose deposition. The measurement capability of the optical fiber scintillator system is shown to be sufficient to serve present needs, largely negating a desire for more sophisticated systems offering superior temporal resolution.

检查了6 - 15mev电子的时间模式，特别是在使用传统直线加速器时熟悉的剂量率下。观察到的脉冲内子结构变化是直线功率变化（在单个加速器脉冲持续时间内发生的调制）和束间电子排斥的表现。该测量系统的重点是提供亚μs的时间分辨率以及覆盖每脉冲剂量动态范围的能力，包括一个自制的掺锗光纤传感器、一个光子计数电路、一个多像素光子计数器（MPPC）和一个快速数字示波器。与观测到的脉冲衰减时间和余辉大小一起，系统捕获的脉冲内子结构的变化可以预期对剂量沉积的准确性产生影响。光纤闪烁体系统的测量能力被证明足以满足目前的需要，在很大程度上否定了对提供优越时间分辨率的更复杂系统的渴望。

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引用次数: 0

Growth and scintillation performance of Tb/Dy: YAG, Tb/Dy/Lu: YAG and Tb/Dy/Ce: YAG crystals for X-ray imaging applications 用于x射线成像的Tb/ Dy: YAG、Tb/ Dy/ Lu: YAG和Tb/ Dy/ Ce: YAG晶体的生长和闪烁性能

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-20 DOI: 10.1016/j.radphyschem.2026.113655

Longxing Zheng , Linchao Mei , Zhaojie Zhu , Yizhi Huang , Chaoyang Tu , G. Lakshminarayana , Qianqian Lin , Yan Wang

In response to the environmental concerns and limited stability of traditional scintillators for current-mode radiation detectors, which are often used in computed tomography, baggage screening, and non-destructive testing, this study used the Czochralski method to successfully grow YAG-based crystals doped with trivalent rare-earth ions, including Tb/Dy: YAG, Tb/Dy/Ce: YAG, and Tb/Dy/Lu: YAG crystals. Their X-ray scintillation properties and imaging performance were comprehensively investigated. The results reveal that Tb/Dy/Ce: YAG and Tb/Dy/Lu: YAG exhibit radioluminescence intensities exceeding those of commercial Ce: GAGG and Ce: LuAG crystals, demonstrating high sensitivity to X-ray irradiation. The minimum detectable doses for Tb/Dy/Ce: YAG and Tb/Dy/Lu: YAG were measured to be as low as 173.65 nGy s⁻¹ and 211 nGy s⁻¹, respectively—both significantly below the typical diagnostic dose of 5.5 μGy s⁻¹. Moreover, these crystals exhibit excellent radiation stability. X-ray imaging tests further confirm that Tb/Dy/Ce: YAG and Tb/Dy/Lu: YAG offer high spatial resolution limits of 10.17 lp mm⁻¹ and 19.4 lp mm⁻¹, respectively, delivering high-quality imaging results. These findings underscore the superior scintillation performance of Tb/Dy/Ce: YAG and Tb/Dy/Lu: YAG crystals, and highlight their strong potential for advanced X-ray detection and imaging applications.

针对当前模式辐射探测器的传统闪烁体（常用于计算机断层扫描、行李筛查和无损检测）的环境问题和有限的稳定性问题，本研究使用Czochralski方法成功生长了掺杂三价稀土离子的YAG基晶体，包括Tb/Dy: YAG、Tb/Dy/Ce: YAG和Tb/Dy/Lu: YAG晶体。对其x射线闪烁特性和成像性能进行了全面研究。结果表明，Tb/Dy/Ce: YAG和Tb/Dy/Lu: YAG晶体的辐射发光强度超过了商用Ce: GAGG和Ce: LuAG晶体，对x射线辐射具有较高的灵敏度。Tb/Dy/Ce: YAG和Tb/Dy/Lu: YAG的最低检测剂量分别为173.65 μGy s−1和211 μGy s−1，均显著低于典型诊断剂量5.5 μGy s−1。此外，这些晶体表现出优异的辐射稳定性。x射线成像测试进一步证实，Tb/Dy/Ce: YAG和Tb/Dy/Lu: YAG分别提供10.17 lp mm−1和19.4 lp mm−1的高空间分辨率限制，提供高质量的成像结果。这些发现强调了Tb/Dy/Ce: YAG和Tb/Dy/Lu: YAG晶体优越的闪烁性能，并突出了它们在先进x射线探测和成像应用中的强大潜力。

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引用次数: 0

Quantification of ionic migration in TlBr gamma-ray detector via temperature-dependent conductivity measurements 通过温度相关电导率测量的TlBr伽玛射线探测器中离子迁移的量化

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-20 DOI: 10.1016/j.radphyschem.2026.113652

Beomjun Park , Jiwon Seo , Ill Hyuk Han , Jihwan Boo , Jangwon Byun , Seungho Song , Dakyoung Lee , Joo-Hong Lee , Jin-Wook Lee , Jung-Yeol Yeom , Geehyun Kim

Thallium bromide (TlBr) is a promising room-temperature gamma-ray detector material owing to its high atomic number, wide bandgap, and relatively simpler crystal growth process than CdTe-based crystals. However, its practical application is hindered by ionic migration and polarization effects that degrade long-term stability under high bias voltages. In this work, we present a quantitative methodology to evaluate ionic transport in TlBr detectors through temperature-dependent conductivity measurements in the 193–323 K range. By separating electronic and ionic contributions under both current- and voltage-bias conditions, we extracted ionic conductivity values and determined the activation energy of ion migration. The activation energy varied with the vertical position of zone-refined TlBr ingots. These values were correlated with device performance, including photocurrent degradation under X-ray irradiation and peak channel shifts in gamma-ray spectra. The results reveal that ionic migration critically impacts charge collecting ability and spectral stability. This study proposed a standardized framework for quantifying ionic migration in TlBr detectors, offering valuable guidance for evaluating the operational stability in TlBr detectors. The activation energy of ion migration can serve as a robust metric for quantitatively comparing compound semiconductor detectors, whose ions migrate.

溴化铊（TlBr）具有原子序数高、带隙宽、晶体生长过程相对简单等优点，是一种很有前途的室温伽马射线探测器材料。然而，它的实际应用受到离子迁移和极化效应的阻碍，这些效应会降低高偏置电压下的长期稳定性。在这项工作中，我们提出了一种定量方法，通过在193-323 K范围内的温度相关电导率测量来评估TlBr探测器中的离子传输。通过分离电流和电压偏置条件下的电子和离子贡献，我们提取了离子电导率值，并确定了离子迁移的活化能。区域精炼TlBr坯料的活化能随其垂直位置的变化而变化。这些值与器件性能相关，包括x射线照射下的光电流退化和伽马射线能谱中的峰值通道移位。结果表明，离子迁移严重影响电荷收集能力和光谱稳定性。本研究提出了一种量化TlBr探测器中离子迁移的标准化框架，为评价TlBr探测器的运行稳定性提供了有价值的指导。离子迁移活化能可以作为定量比较离子迁移的化合物半导体探测器的可靠指标。

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引用次数: 0

X–ray diffraction in different crystal cuts under a temperature gradient 温度梯度下不同晶体切割的x射线衍射

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-20 DOI: 10.1016/j.radphyschem.2026.113654

V.R. Kocharyan, T.G. Dovlatyan, V.V. Margaryan, Yu.M. Cherepennikov, A.E. Movsisyan, V.N. Aghabekyan, R.K. Mirzoyan, H.G. Margaryan, A.V. Shahverdyan, M.H. Mesropyan, S.N. Noreyan

The peculiarities of X–ray diffraction from atomic planes of the same family in different cuts of quartz single crystals under the temperature gradient are investigated. Quartz single crystals were shaped into rectangular parallelepiped plates with X- and Z-cuts, with one heated edge oriented parallel to the (10

\overline{1}

0) reflecting planes. The experiments were carried out using collimated polychromatic X–rays in symmetric Laue geometry. For different values of the temperature gradient applied to the crystal, both sectional topograms at different distances from the crystal and spectra of the reflected beam were obtained. The experimental results showed that the parameters of the deformation field formed at the same temperature gradient applied perpendicularly to the reflecting planes (10

\overline{1}

0) of the crystal with different cuts are significantly different: for the same heat applied to the single crystal, the bending radius in the X–cut sample was significantly smaller than the bending radius of the Z–cut sample.

研究了温度梯度下石英单晶不同切口中同族原子面x射线衍射的特性。石英单晶被塑造成具有X和z切割的矩形平行六面体板，其中一个加热边缘平行于（10 1）的反射面。实验是在对称劳埃几何中使用准直多色x射线进行的。在不同的温度梯度下，得到了晶体在不同距离处的截面形貌和反射光束的光谱。实验结果表明，在垂直施加于不同切割晶体的反射面（10 10）的相同温度梯度下形成的变形场参数有明显不同：对单晶施加相同的热量，x切割样品中的弯曲半径明显小于z切割样品的弯曲半径。

{"title":"X–ray diffraction in different crystal cuts under a temperature gradient","authors":"V.R. Kocharyan, T.G. Dovlatyan, V.V. Margaryan, Yu.M. Cherepennikov, A.E. Movsisyan, V.N. Aghabekyan, R.K. Mirzoyan, H.G. Margaryan, A.V. Shahverdyan, M.H. Mesropyan, S.N. Noreyan","doi":"10.1016/j.radphyschem.2026.113654","DOIUrl":"10.1016/j.radphyschem.2026.113654","url":null,"abstract":"<div><div>The peculiarities of X–ray diffraction from atomic planes of the same family in different cuts of quartz single crystals under the temperature gradient are investigated. Quartz single crystals were shaped into rectangular parallelepiped plates with X- and Z-cuts, with one heated edge oriented parallel to the (10 <span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span> 0) reflecting planes. The experiments were carried out using collimated polychromatic X–rays in symmetric Laue geometry. For different values of the temperature gradient applied to the crystal, both sectional topograms at different distances from the crystal and spectra of the reflected beam were obtained. The experimental results showed that the parameters of the deformation field formed at the same temperature gradient applied perpendicularly to the reflecting planes (10 <span><math><mrow><mover><mn>1</mn><mo>‾</mo></mover></mrow></math></span> 0) of the crystal with different cuts are significantly different: for the same heat applied to the single crystal, the bending radius in the X–cut sample was significantly smaller than the bending radius of the Z–cut sample.</div></div>","PeriodicalId":20861,"journal":{"name":"Radiation Physics and Chemistry","volume":"243 ","pages":"Article 113654"},"PeriodicalIF":2.8,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146014792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Assessment of the impact of the irradiation process on the final properties of radiation-resistant polypropylene materials used for medical devices 辐照过程对医疗器械用抗辐射聚丙烯材料最终性能影响的评估

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-20 DOI: 10.1016/j.radphyschem.2026.113612

Flavie Petros , Hélène Garay , Aurélie Taguet , Belkacem Otazaghine , Rodolphe Sonnier , Nicolas Ludwig , Abbas Nasreddine , Florent Kuntz , Yves Bayon , Sophie Rouif

The global demand for sterile medical devices is increasing due to technological advancements and growing health care needs. Although Electron beam (EB) and X-ray have existed for a long time, they have been less utilized compared to other sterilization methods such as ethylene oxide and Gamma irradiation. Currently, their application is developing, offering new possibilities in response to a rapidly expanding sterilization market. This study assesses the impact of these irradiation techniques on polypropylene (PP) materials used in medical devices, focusing on their mechanical properties, structural changes, and color stability. PP is known for its sensitivity to irradiation, which makes the evaluation of its properties under different irradiation conditions particularly relevant. Three different PP grades, with varying radiotolerance claims, were exposed to controlled irradiation doses (30, 45, and 85 kGy). Analyses including electron spin resonance (ESR), rheology, tensile testing and colorimetry were carried out. They were also employed in conjunction with principal component analysis (PCA). The results allowed to evaluate irradiation-induced modification. Results indicate that Gamma irradiation induces the most significant degradation due to its low dose rate, leading to increased chain scission and oxidation effects. E-beam irradiation has the least impact, while X-ray effects are generally lower to Gamma irradiation at equivalent doses. The study highlights the importance of selecting appropriate PP formulations to ensure optimal post-irradiation performance, particularly in the context of transitioning from traditional sterilization methods to E-beam or emerging X-ray technology.

由于技术进步和不断增长的医疗保健需求，全球对无菌医疗设备的需求正在增加。虽然电子束（EB）和x射线已经存在了很长时间，但与环氧乙烷和伽马辐射等其他灭菌方法相比，它们的应用较少。目前，它们的应用正在发展，为应对迅速扩大的灭菌市场提供了新的可能性。本研究评估了这些辐照技术对医疗器械中使用的聚丙烯（PP）材料的影响，重点关注其机械性能、结构变化和颜色稳定性。PP因其对辐照的敏感性而闻名，这使得评估其在不同辐照条件下的性能尤为重要。三种不同等级的PP，具有不同的放射耐受性声明，暴露在受控的辐照剂量（30、45和85千吉）下。进行了电子自旋共振（ESR）、流变学、拉伸测试和比色分析。它们还与主成分分析（PCA）结合使用。结果可用于评价辐照诱导的修饰。结果表明，γ辐射由于其低剂量率，导致了最显著的降解，导致链断裂和氧化效应增加。电子束辐照的影响最小，而在相同剂量下，x射线的影响一般低于伽马辐照。该研究强调了选择合适的PP配方以确保最佳辐照后性能的重要性，特别是在从传统灭菌方法过渡到电子束或新兴x射线技术的背景下。

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引用次数: 0

Accessible self-attenuation correction method for activity concentration measurement in bulk soil using HPGe gamma spectrometry 利用HPGe能谱法测量块状土壤中活性浓度的自衰减校正方法

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-19 DOI: 10.1016/j.radphyschem.2026.113627

Sahar Saleh Al-Horr , Kok Siong Khoo , Imran Yusuff

The presence of natural and artificial radioactivity in soil requires reliable monitoring methods to ensure environmental and public safety. High Purity Germanium (HPGe) detectors remain the benchmark for gamma spectrometry, but their accuracy is influenced by factors such as sample geometry, counting duration, and self-attenuation. This study offers a straightforward way to correction self-attenuation when determining activity concentrations in bulk soil samples, using a procedure that can be applied directly without the need for simulation tools or specialized software. The correction equation incorporates key parameters namely geometry, counting time, and self-attenuation which is applicable under routine laboratory conditions using standard spreadsheet tools. Application of the method to bulk soil samples of varying geometries, measured over 3 and 24 h periods, improved the estimation of ²²⁶Ra, ²³²Th, and ⁴⁰K activity concentrations by up to 7.3 %,8.9 % and 6.3 % respectively. Validation against using the IAEA-375 reference soil showed that the relative error decreased and the adjusted values were in good agreement with the certified data. The method offers a workable option for labs that deal with environmental radioactivity, especially when measurements are not perfectly ideal.

土壤中天然和人工放射性的存在需要可靠的监测方法，以确保环境和公共安全。高纯锗（HPGe）探测器仍然是伽马能谱的基准，但其准确性受到样品几何形状、计数持续时间和自衰减等因素的影响。本研究提供了一种直接的方法来校正自衰减，当确定散装土壤样品中的活性浓度时，使用的程序可以直接应用，而不需要模拟工具或专门的软件。校正方程包含关键参数，即几何形状、计数时间和自衰减，适用于常规实验室条件下使用标准电子表格工具。将该方法应用于不同几何形状的散装土壤样品，在3和24 h的时间内测量，226Ra， 232Th和40K活性浓度的估计分别提高了7.3%，8.9%和6.3%。与IAEA-375标准土的对比验证表明，校正后的相对误差减小，校正值与认证数据吻合较好。这种方法为处理环境放射性的实验室提供了一种可行的选择，特别是在测量不完全理想的情况下。

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引用次数: 0

Monitoring of structural changes in materials under the exposure of ionization radiation using a vibrating wire 用振动导线监测电离辐射下材料的结构变化

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-17 DOI: 10.1016/j.radphyschem.2026.113651

S.G. Arutunian , N.M. Manukyan , S.A. Hunanyan , A.V. Margaryan , E.G. Lazareva , M. Chung , L.M. Lazarev , G.S. Harutyunyan , D.A. Poghosyan , N.B. Margaryan , N.R. Aghamalyan , M.N. Nersisyan

Ionizing radiation (X-rays, proton beams) causes structural changes in materials. If a vibrating metallic wire is subjected to such radiation, the natural frequency of the wire is affected as a result of changes in the elastic characteristics of the material. This paper presents the results of experiments on the impact of proton beam with energy 18 MeV on the structure of stainless steel wire. In case of proton irradiation an irreversible change in the wire frequency was observed, which indicated residual changes in the structure of the wire material. X-ray diffractometry methods were used to analyze the structural changes.

电离辐射（x射线、质子束）引起材料的结构变化。如果振动的金属丝受到这种辐射，由于材料弹性特性的变化，金属丝的固有频率受到影响。本文介绍了能量为18mev的质子束对不锈钢丝结构影响的实验结果。在质子辐照的情况下，观察到线材频率的不可逆变化，这表明线材结构的残余变化。采用x射线衍射法分析其结构变化。

引用次数: 0

From Sc to Y in CaCu3MSe4: Bonding reorganization, band-edge alignment, and transport tunability from first principles ccu3mse4中从Sc到Y的键合重组、带-边缘对准和第一原理的输运可调性

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry

Pub Date : 2026-01-17 DOI: 10.1016/j.radphyschem.2026.113634

G. Murtaza , Jaber M. Asiri , Hilal Ali Al Hadhrami , Majid Al-Ruqeishi , Harith Mohamed Al-Azri , Aarfa A. Yagob , Saad Alshammari

This work explores the structural, electronic, optical, and thermoelectric properties of CaCu₃ScSe₄ and CaCu₃YSe₄ using first-principles calculations and Boltzmann transport theory. Swapping Sc with Y leads to notable shifts in bonding and carrier behavior. CaCu₃ScSe₄ displays a slightly wider band gap, stronger covalent bonding, and increased mechanical stiffness. It also shows a higher Seebeck coefficient, suggesting better thermoelectric efficiency under n-type doping at elevated temperatures. In contrast, CaCu₃YSe₄ features a lower band gap and more delocalized Y–4d conduction states, which enhance electron mobility and electrical conductivity. Charge density analysis show Sc–Se bonds are more localized, while Y–Se bonds appear broader and more diffuse. Optically, both compounds absorb strongly in the visible to UV range. CaCu₃ScSe₄ exhibits a higher refractive index, whereas CaCu₃YSe₄ has a sharper absorption edge, making it more responsive at shorter wavelengths. The band-edge potentials are also calculated to assess the photocatalytic water-splitting potential. These results reveal that cation substitution in CaCu₃MSe₄ (M = Sc, Y) offers a tunable pathway for optimizing thermoelectric and optoelectronic performance. Strategic element selection could be key to tailoring materials for specific device applications.

本研究利用第一性原理计算和玻尔兹曼输运理论探讨了CaCu3ScSe4和CaCu3YSe4的结构、电子、光学和热电性质。Sc与Y交换导致键和载流子行为的显著变化。CaCu3ScSe4表现出略宽的带隙、更强的共价键和更高的机械刚度。它还显示出更高的塞贝克系数，这表明n型掺杂在高温下具有更好的热电效率。相比之下，CaCu3YSe4具有更低的带隙和更多的离域Y-4d导态，这增强了电子迁移率和导电性。电荷密度分析表明，Sc-Se键更局域化，而Y-Se键更宽、更分散。光学上，这两种化合物在可见光到紫外线范围内都有很强的吸收。CaCu3ScSe4具有更高的折射率，而CaCu3YSe4具有更锐利的吸收边缘，使其在更短的波长下具有更高的响应性。还计算了带边电位，以评估光催化水分解电位。这些结果表明，CaCu3MSe4 （M = Sc， Y）中的阳离子取代为优化热电和光电子性能提供了可调的途径。策略性元素选择可能是为特定设备应用定制材料的关键。

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引用次数: 0