Solid State Ionics最新文献_第4页

Polycarbonate-based polymer electrolytes for potassium batteries 钾电池用聚碳酸酯基聚合物电解质

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-11-12 DOI: 10.1016/j.ssi.2025.117069

Isabell Lee Johansson , Timofey I. Kolesnikov , Anna Khudyshkina , Ulf-Christian Rauska , Daniel Brandell , Jonas Mindemark , Guiomar Hernández , Fabian Jeschull

Polycarbonate-based solid polymer electrolytes (SPEs) are being intensively studied for use in all-solid-state batteries as a viable alternative to the commonly used poly(ethylene oxide)-based SPEs. Specifically, poly(trimethylene carbonate) (PTMC) and poly(ε-caprolactone–co–trimethylene carbonate) (P(CL-TMC)) as a well-performing copolymeric derivative represent two materials classes that so far have not been studied in potassium battery applications. Herein, we aim to close this knowledge gap by studying physical material properties of PTMC and P(CL-TMC) solid electrolytes with potassium bis(trifluoromethanesulfonyl)imide (KTFSI) as conductive salt and examine their electrochemical stability and characteristics in K-metal/K₂Fe[Fe(CN)₆] (KFF), as well as Fe[Fe(CN)₆/K₂Fe[Fe(CN)₆] cell configurations. While operation of polycarbonate-based solid-state potassium batteries at temperatures as low as 40 °C is feasible, comparatively low discharge capacities and capacity retention were observed in comparison to polyether-based systems. For the P(CL-TMC) material, rapid degradation through depolymerization processes in direct contact with potassium metal represents a major bottleneck. With this study, we set a starting point for further materials development in alternative polymer hosts for SPE applications in potassium batteries.

聚碳酸酯基固体聚合物电解质（spe）正被广泛研究用于全固态电池，作为常用的聚环氧乙烷基spe的可行替代品。具体来说，聚（三亚甲基碳酸酯）（PTMC）和聚（ε-己内酯-共三亚甲基碳酸酯）（P(CL-TMC)）作为一种性能良好的共聚衍生物，代表了迄今尚未在钾电池应用中研究的两类材料。本文旨在通过研究以二（三氟甲烷磺酰）亚胺钾（KTFSI）为导电盐的PTMC和P（CL-TMC）固体电解质的物理材料性质，以及它们在K-metal/K2Fe[Fe(CN)6] （KFF）和Fe[Fe(CN)6] /K2Fe[Fe(CN)6]电池构型中的电化学稳定性和特性，来弥补这一知识空白。虽然聚碳酸酯基固态钾电池在低至40°C的温度下运行是可行的，但与聚醚基电池相比，其放电容量和容量保持率相对较低。对于P（CL-TMC）材料来说，通过与金属钾直接接触的解聚过程进行快速降解是一个主要瓶颈。通过这项研究，我们为进一步开发用于钾电池中SPE应用的替代聚合物宿主材料奠定了起点。

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引用次数: 0

Electrical properties and conductivity mechanism for Ca2KH7(PO4)4·2H2O and Ca2(NH4)H7(PO4)4·2H2O Ca2KH7(PO4)4·2H2O和Ca2(NH4)H7(PO4)4·2H2O的电学性质及导电机理

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-11-10 DOI: 10.1016/j.ssi.2025.117070

K. Najkov , V. Koleva , V. Stefov , M. Pecovska Gjorgjevich

For the first time the acid salts Ca₂KH₇(PO₄)₄·2H₂O and Ca₂(NH₄)H₇(PO₄)₄·2H₂O are studied as potential proton conductors by complex impedance spectroscopy. Their electrical and dielectric properties, as well as conductivity are examined as a function of frequency (10 Hz–10 MHz) at various temperatures (293 K–363 K). The complex impedance spectra showed semicircle arcs depending on temperature indicating conductivity through grain boundaries with semiconducting behavior. It was found that for the two salts in the investigated temperature range the ac conductivity follows Joncher's power law and dc conductivity follows the Arrhenius behavior with activation energy 0.552 eV for Ca₂KH₇(PO₄)₄·2H₂O and 0.713 eV for Ca₂(NH₄)H₇(PO₄)₄·2H₂O. The results were confirmed with electric modulus analysis. The conductivity mechanism of the two compounds was also investigated and the experimental results were analyzed using various theoretical models. It has been established that the overlapping large polaron tunneling (OLPT) was the best model to explain the proton conduction of both acidic salts. Comparison of the conductivity with other phosphate proton conductors was made.

首次利用复阻抗谱技术研究了酸性盐Ca2KH7(PO4)4·2H2O和Ca2(NH4)H7(PO4)4·2H2O作为质子电位导体。在不同温度（293 K - 363 K）下，它们的电学和介电性能以及电导率作为频率（10 Hz-10 MHz）的函数进行了测试。复合阻抗谱随温度变化呈半圆弧，表明具有半导体行为的晶界电导率。结果表明，在研究温度范围内，两种盐的交流电导率服从Joncher幂定律，直流电导率服从Arrhenius行为，Ca2KH7(PO4)4·2H2O的活化能为0.552 eV, Ca2(NH4)H7(PO4)4·2H2O的活化能为0.713 eV。电模量分析证实了这一结果。研究了两种化合物的导电机理，并用各种理论模型对实验结果进行了分析。已经确定重叠大极化子隧穿（OLPT）是解释两种酸性盐的质子传导的最佳模型。并与其它磷酸盐质子导体的电导率进行了比较。

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引用次数: 0

Structural effects on oxygen vacancies and redox behavior in Mn-based perovskite oxides mn基钙钛矿氧化物中氧空位和氧化还原行为的结构影响

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-10-30 DOI: 10.1016/j.ssi.2025.117067

Vika Arzumanyan , Cijie Liu , Dawei Zhang , Wei Li , Jian Luo , Xingbo Liu , Yue Qi

A series of perovskite oxides

({Ln}_{2 / 3} A_{1 / 3}) Mn O_{3}

(Ln = La, Pr, Nd, Gd; A = Ba, Sr) was investigated to understand the effects of A-site cation size on oxygen vacancy formation. Quasirandom

(L n_{2 / 3} A_{1 / 3}) Mn O_{3}

mixed structures were generated using Alloy Theoretic Automated Toolkit (ATAT), followed by density functional theory (DFT) calculations. While mixing the orthorhombic

LnMn O_{3}

structures with the hexagonal AMnO₃ structures leads to lattices and global symmetries closer to cubic, the average volume generally increases with the average ionic size, and the local bond and angles exhibit more variations due to A-site mixing. DFT calculations and a statistical model were combined to predict oxygen reduction abilities. Thermogravimetric analysis (TGA) provided experimental validation of these predictions by measuring changes in oxygen non-stoichiometry (

Δδ

) under controlled conditions. Both indicated that larger A-site ionic size differences lead to greater

Δδ

, consistent with the larger variation in local structures, and enhanced redox capabilities. This combined computational-experimental approach highlights the importance of local structure variation, instead of average properties, in A-site cation engineering to optimize perovskite oxides for different devices relying on oxygen vacancy redox activity.

研究了一系列钙钛矿氧化物Ln2/3A1/3MnO3 (Ln = La, Pr, Nd, Gd; A = Ba, Sr)，以了解A位阳离子大小对氧空位形成的影响。利用Alloy theory Automated Toolkit （ATAT）生成准随机Ln2/3A1/3MnO3混合结构，并进行密度泛函理论（DFT）计算。当正交结构的LnMnO3与六方结构的AMnO3混合时，晶格和全局对称性更接近立方，平均体积一般随着平均离子尺寸的增加而增加，局域键和角度由于a位混合而表现出更多的变化。DFT计算和统计模型相结合来预测氧还原能力。热重分析（TGA）通过在受控条件下测量氧非化学计量学（Δδ）的变化，为这些预测提供了实验验证。两者都表明，较大的a位离子大小差异导致较大的Δδ，与较大的局部结构变化一致，并且增强了氧化还原能力。这种计算与实验相结合的方法强调了局部结构变化的重要性，而不是平均性质，在a位阳离子工程中，依靠氧空位氧化还原活性来优化不同器件的钙钛矿氧化物。

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引用次数: 0

Current and deformation in the single Li[Ni0.885 Co0.1 Al0.015]O2 nanoparticle studied by phase field simulation 用相场模拟方法研究了Li[Ni0.885 Co0.1 Al0.015]O2纳米颗粒中的电流和变形

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-10-30 DOI: 10.1016/j.ssi.2025.117047

Peng Dong , Jing Luo , Zhe Zhu , Xiangzhi Zeng

Understanding the electrochemical and mechanical behavior of single cathode particles is essential for advancing lithium-ion battery performance. This study combines nanoscale characterization and computational modeling to investigate the voltage-dependent responses of Li[Ni_0.885Co_0.1Al_0.015]O₂ (NCA) particles. Experimental measurements using conductive atomic force microscopy (CAFM) and electrochemical strain microscopy (ESM) under varying voltages were supported by a reconstructed two-dimensional realistic particle and an electrochemical-mechanical coupled model with anisotropic diffusion. Simulation results revealed that higher applied voltages increase the chemical potential for Li⁺ diffusion, enhancing ion transport and current response in CAFM, while stress gradients between the core and surface of particles lead to significant deformation observed in ESM. This work demonstrates the critical role of local electro-chemo-mechanical coupling in single-particle behavior and provides a microstructure-based interpretation of nanoscale phenomena.

了解单阴极颗粒的电化学和力学行为对提高锂离子电池的性能至关重要。本研究结合纳米尺度表征和计算模型研究Li[Ni0.885Co0.1Al0.015]O2 （NCA）粒子的电压依赖性响应。利用导电原子力显微镜（CAFM）和电化学应变显微镜（ESM）在不同电压下进行的实验测量得到了二维真实粒子重构和具有各向异性扩散的电化学-力学耦合模型的支持。模拟结果表明，较高的施加电压增加了Li+扩散的化学势，增强了CAFM中的离子传输和电流响应，而颗粒核心和表面之间的应力梯度导致ESM中观察到明显的变形。这项工作证明了局部电化学-机械耦合在单粒子行为中的关键作用，并提供了基于微观结构的纳米级现象的解释。

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引用次数: 0

Materials discovery through interpretation: An application to proton-conducting oxides 通过解释发现材料：在质子导电氧化物中的应用

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-10-27 DOI: 10.1016/j.ssi.2025.117054

Yoshihiro Yamazaki , Kota Tsujikawa , Junji Hyodo , Susumu Fujii

Machine learning has become a pivotal tool in materials discovery, but conventional data-driven models often behave as “black boxes” limited by the scope of their training data. In this perspective, we outline the current status of machine learning-driven materials discovery and present Materials Discovery through Interpretation (MDI), a framework that integrates scientific reasoning into the ML loop to enhance the reliability and impact of materials design. Instead of relying solely on statistical correlations, the MDI iteratively incorporates domain knowledge and insights from experimental and/or computational results such as phase formability and materials functionality into the predictive process. This interpretive strategy enables meaningful extrapolation even when underlying physics and chemical correlations remain poorly understood, guiding the identification of new candidate materials while simultaneously refining the models. Applied to proton-conducting oxides, MDI successfully identified previously unrecognized compounds, including those achieving conductivity above 0.01 Scm⁻¹ at 300 °C, a critical benchmark for fuel cell electrolytes, while providing clear rationales for their selection. By combining predictive power with interpretability, MDI offers a flexible pathway for accelerating materials innovation beyond the confines of existing data.

机器学习已经成为材料发现的关键工具，但传统的数据驱动模型往往表现得像“黑匣子”，受到其训练数据范围的限制。从这个角度来看，我们概述了机器学习驱动的材料发现的现状，并提出了通过解释发现材料（MDI），这是一个将科学推理集成到ML循环中的框架，以提高材料设计的可靠性和影响。MDI不再仅仅依赖于统计相关性，而是迭代地将领域知识和来自实验和/或计算结果的见解（如相成形性和材料功能）纳入预测过程。这种解释策略使得有意义的外推，即使在潜在的物理和化学相关性仍然知之甚少的情况下，指导新的候选材料的识别，同时改进模型。应用于质子导电氧化物，MDI成功识别了以前未被识别的化合物，包括那些在300°C（燃料电池电解质的关键基准）下电导率高于0.01 Scm−1的化合物，同时为它们的选择提供了明确的依据。通过将预测能力与可解释性相结合，MDI为加速材料创新提供了一种超越现有数据限制的灵活途径。

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引用次数: 0

PEO/PLA-based high-temperature organic-inorganic composite solid electrolyte for all-solid-state graphite anode Lithium batteries 全固态石墨负极锂电池用PEO/ pla基高温有机无机复合固体电解质

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-10-24 DOI: 10.1016/j.ssi.2025.117055

Chunzhi Du , Ruitai Liu , Rui Zhou , Hao Wu , Zhiwei Sang , Yunteng Jiang

As the cornerstone of next-generation energy storage technology characterized by high safety and high energy density, the development of all-solid-state lithium batteries relies critically on the advancement of high-performance composite solid electrolytes (CSEs). In this study, LATP inorganic fillers were incorporated into a PEO/PLA/LiTFSI matrix for the first time to fabricate a novel organic–inorganic composite solid electrolyte (CSE) membrane. Using this membrane, an all-solid-state graphite anode battery with an LFP│CSE│C (graphite) configuration was assembled. The CSE film containing 15 wt% LATP demonstrated superior overall performance, exhibiting a room-temperature ionic conductivity of 1.6 × 10⁻⁴ S/cm. This represents an enhancement of approximately five orders of magnitude compared to the pure PEO/PLA/LiTFSI solid polymer electrolyte. At 60 °C, the ionic conductivity reached 9.6 × 10⁻² S/cm, reflecting a 600 % improvement over its room-temperature value. The electrolyte exhibited an electrochemical stability window of 4.8 V and an ion transference number of 0.7. After 100 cycles, the battery demonstrated excellent cycling durability at 0.2C and 60 °C, retaining 96.5 % of its initial capacity—a 10 % improvement in capacity retention—with a Coulombic efficiency of 99.56 %. The PEO/PLA/LiTFSI/LATP composite solid electrolyte (CSE) represents a promising flexible electrolyte system for all-solid-state lithium batteries, offering a viable strategy for advancing the development of current all-solid-state lithium batteries with graphite anodes.

作为具有高安全性和高能量密度特点的下一代储能技术的基石，全固态锂电池的发展关键依赖于高性能复合固体电解质（cse）的进步。在本研究中，首次将LATP无机填料掺入PEO/PLA/LiTFSI基体中，制备了一种新型有机-无机复合固体电解质（CSE）膜。利用该膜，组装了具有LFP│CSE│C（石墨）结构的全固态石墨阳极电池。含有15 wt% LATP的CSE薄膜表现出优异的整体性能，室温离子电导率为1.6 × 10−4 S/cm。与纯PEO/PLA/LiTFSI固体聚合物电解质相比，这代表了大约五个数量级的增强。在60°C时，离子电导率达到9.6 × 10−2 S/cm，比室温提高600%。电解质的电化学稳定窗口为4.8 V，离子转移数为0.7。经过100次循环后，电池在0.2C和60°C下表现出优异的循环耐久性，保留了96.5%的初始容量，容量保留率提高了10%，库仑效率为99.56%。PEO/PLA/LiTFSI/LATP复合固体电解质（CSE）代表了一种有前途的全固态锂电池柔性电解质体系，为推进当前石墨阳极全固态锂电池的发展提供了可行的策略。

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引用次数: 0

Organic weak acid pretreatment enables surface-engineered Li-rich cathodes with suppressed voltage decay and enhanced kinetics 有机弱酸预处理使表面工程的富锂阴极具有抑制电压衰减和增强动力学

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-10-24 DOI: 10.1016/j.ssi.2025.117051

Jinhua Wu , Chao Han , Haijiao Yang , Zhonglei Zhao , Feifei Ling , Hang Zhao

Lithium-rich Mn-based layered oxides (LLOs) are regarded as promising cathodes owing to exceptional energy density and cost-effectiveness. Nevertheless, three primary drawbacks impede their commercialization: insufficient initial Coulombic efficiency (ICE), limited rate capability, and progressive voltage decay. In this study, the effects of pretreatment using an organic weak acid (tannic acid) and an inorganic strong acid (hydrochloric acid) on the structure, morphology, and electrochemical properties of Li_1.2Mn_0.6Ni_0.2O₂(LMNO) are systematically investigated. Acid pretreatment can cause the dissolution of Li₂O and hence increase electrodes ICE. Compared with the pristine LMNO (73.9 %), the ICE values of tannic acid-treated(LTA) and hydrochloric acid-treated (LHC) samples reach 82.6 % and 81.9 %, respectively. Unlike the severe structural damage caused by hydrochloric acid treatment, tannic acid pretreatment generates only nano-vacancy defects and a minor spinel phase on the LMNO surface. These modifications facilitate Li⁺ transport while suppressing capacity and voltage decay. As a result, the LTA sample exhibits superior rate capability (150 mAh g⁻¹ at 5C; 125 mAh g⁻¹ at 8C), good capacity retention (96.3 % after 100 cycles at 1C), and minimal voltage decay (1.24 mV per cycle). This work establishes organic weak acid pretreatment as a scalable strategy to simultaneously address ICE, rate capability, and voltage decay in LLOs.

富锂锰基层状氧化物（LLOs）由于其特殊的能量密度和成本效益而被认为是有前途的阴极。然而，三个主要的缺点阻碍了它们的商业化：初始库仑效率（ICE）不足，速率能力有限，电压逐渐衰减。本研究系统研究了有机弱酸（单宁酸）和无机强酸（盐酸）预处理对Li1.2Mn0.6Ni0.2O2（LMNO）结构、形貌和电化学性能的影响。酸预处理可以引起Li2O的溶解，从而增加电极的ICE。与原始LMNO（73.9%）相比，单宁酸处理（LTA）和盐酸处理（LHC）样品的ICE值分别达到82.6%和81.9%。与盐酸处理造成的严重结构损伤不同，单宁酸预处理只会在LMNO表面产生纳米空位缺陷和少量尖晶石相。这些修饰有利于Li+输运，同时抑制了容量和电压衰减。结果，LTA样品表现出优异的倍率性能（5C时150 mAh g - 1； 8C时125 mAh g - 1），良好的容量保持率（在1C下100次循环后96.3%）和最小的电压衰减（每循环1.24 mV）。这项工作建立了有机弱酸预处理作为一种可扩展的策略，可以同时解决LLOs中的ICE、速率能力和电压衰减问题。

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引用次数: 0

A revised bond valence based approach to identify descriptor for correlated migration in superionic conductors 一种改进的基于键价的方法来识别超离子导体中相关迁移描述子

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-10-24 DOI: 10.1016/j.ssi.2025.117053

Bowei Pu , Zheyi Zou , Bing He , Fan Huang , Zuer Ye , Siqi Shi

Multi-ion correlated migration has become one of the critical features for superionic conductors (SICs). Finding a computable descriptor for correlated migration is a significant step for rational design of SICs. Here, we develop a revised bond valence based approach with the consideration of repulsive interactions between mobile ions to calculate Coulomb repulsion energy of crystal structure (E_c), which can quantify the correlated migration tendency. The SICs in which ion transport is governed by correlated migration are characterized by strong Coulomb repulsion energies, as seen in garnet-type Li₇La₃Zr₂O₁₂ (0.851 eV) and NASICON-type Na_3.15Zr₂Si_2.15P_0.85O₁₂ (0.898 eV). In contrast, the SICs with insignificant correlated migration exhibit much weaker Coulomb repulsion energies, exemplified by Li₃YCl₆ (0.441 eV) and Li₃YBr₆ (0.279 eV). Based on high-throughput calculations of 5226 Li-containing and 9363 Na-containing compounds, a threshold E_c of 0.7 eV is proposed to identify the SICs with significant correlated migration. These findings validate the effectiveness and universality of correlated migration descriptor, providing an efficient approach for the future design of superionic conductors.

多离子相关迁移已成为超离子导体的重要特征之一。为相关迁移寻找一个可计算的描述符是物理系统合理设计的重要一步。在此，我们提出了一种修正的基于键价的方法，考虑了移动离子之间的排斥相互作用来计算晶体结构的库仑排斥能（Ec），它可以量化相关的迁移趋势。离子输运受相关迁移控制的sic具有较强的库仑排斥能，如石榴石型Li7La3Zr2O12 （0.851 eV）和nasicon型Na3.15Zr2Si2.15P0.85O12 （0.898 eV）。相比之下，相关迁移不显著的无机硅的库仑排斥能要弱得多，如Li3YCl6 （0.441 eV）和Li3YBr6 （0.279 eV）。基于5226含锂化合物和9363含na化合物的高通量计算，提出了0.7 eV的阈值Ec来识别具有显著相关迁移的sic。这些发现验证了相关迁移描述符的有效性和通用性，为未来超离子导体的设计提供了一种有效的方法。

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引用次数: 0

High nickel-rich layered oxide: The intrinsic role of cation substitution and metal-oxide coating in tuning cationic mixing and enhancing electronic conductivity 高富镍层状氧化物：阳离子取代和金属氧化物涂层在调节阳离子混合和提高电子导电性方面的内在作用

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-10-24 DOI: 10.1016/j.ssi.2025.117066

B. Jeevanantham , D. Vignesh , M.K. Shobana

Lithium-ion batteries (LIBs) with LiNi_xMn_yCo_zO₂ (NMC) cathodes are a promising contender due to their high energy density and cost-effectiveness. The excellent performance metrics of the NMC cathode make it an attractive candidate for electric vehicles. With the high capacity and good cycling of NMC, it also causes cationic disorder, transition metal dissolution, and parasitic side reactions. Doping and coating effectively mitigate these effects, helping to minimize irreversible capacity loss. Metal-oxide coating not only covers the cathode surface but also aids in structural stabilization. X-ray diffraction confirms the layered structure and reduces cation disorder. The I(003)/I(104) ratio increases as the NMC gets modified. XPS measurements validate the oxidation state and the reduction of carbonate content post-modification. The thermoelectric response verifies that NMC-LA exhibits superior electronic conductivity and thermoelectric performance compared to other electrodes. The cathode coating effectively minimizes cation mixing, enhances structural stability, and boosts electronic conductivity.

采用LiNixMnyCozO2 （NMC）阴极的锂离子电池（LIBs）由于其高能量密度和成本效益而成为一种有前途的竞争者。NMC阴极优异的性能指标使其成为电动汽车的有吸引力的候选者。由于NMC的高容量和良好的循环性，它也会引起阳离子紊乱、过渡金属溶解和寄生副反应。掺杂和涂层有效地减轻了这些影响，有助于减少不可逆的容量损失。金属氧化物涂层不仅覆盖了阴极表面，而且有助于结构的稳定。x射线衍射证实了层状结构，减少了阳离子无序性。随着NMC的修正，I(003)/I（104）比值增大。XPS测量证实了氧化状态和改性后碳酸盐含量的降低。热电响应验证了NMC-LA与其他电极相比具有优越的电子导电性和热电性能。阴极涂层有效地减少了阳离子混合，增强了结构稳定性，并提高了电子导电性。

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引用次数: 0

The doping factor approach in solid state ionics 固体离子学中的掺杂因子方法

IF 3.3 4区材料科学 Q3 CHEMISTRY, PHYSICAL

Solid State Ionics

Pub Date : 2025-10-23 DOI: 10.1016/j.ssi.2025.117068

Yoed Tsur, Rawan Halabi

The doping factor approach is a simple, sometimes a “back-of-the-envelope” method, to predict concentrations of native point defects upon doping with aliovalent dopants. The doping factor is defined as the ratio between the concentration of quasi-free electrons in the doped state and their concentration in a reference state, typically at the undoped state. In binary compounds, as long as the Boltzmann statistics hold, the neutrality equation becomes a polynomial equation for the doping factor. Once the doping factor is found, all the concentrations of the native point defects are readily determined. While other computational methods allow us to find those concentrations, it is beneficial for researchers to possess such a simple tool for calculating the resulting new concentrations. Furthermore, this method may be the only one available in cases with small deviations from stoichiometry. The method is explained and demonstrated using a simple case of magnesium oxide, as well as on intrinsic compound oxide semiconductors.

掺杂因子法是一种简单的方法，有时是一种“粗略”的方法，用于预测与共价掺杂剂掺杂后的天然点缺陷浓度。掺杂因子定义为掺杂态准自由电子的浓度与参考态（通常是未掺杂态）准自由电子的浓度之比。在二元化合物中，只要玻尔兹曼统计量成立，中性方程就成为掺杂因子的多项式方程。一旦发现掺杂因素，所有的原生点缺陷的浓度都很容易确定。虽然其他计算方法允许我们找到这些浓度，但对于研究人员来说，拥有这样一个简单的工具来计算产生的新浓度是有益的。此外，这种方法可能是在化学计量偏差很小的情况下唯一可用的方法。本文以氧化镁和本征化合物氧化物半导体为例，对该方法进行了说明和论证。

引用次数: 0