Materials Chemistry and Physics最新文献_第10页

Gamma-irradiation-induced defects and thermally driven recovery in ZrB2 ZrB2中γ辐照诱导缺陷和热驱动恢复

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-21 DOI: 10.1016/j.matchemphys.2026.132107

Samir F. Samadov , N. Ismayılova , E. Popov , L.A. Tuyen , N.V.M. Trung , O.A. Samedov , A.A. Sidorin , O.S. Orlov , S. Jabarov , P.T. Hue , N.T.N. Hue , N.V. Tiep , N. Quang Hung , Matlab N. Mirzayev

This study investigates the reaction of ZrB₂ ceramics to high-dose gamma irradiation and subsequent thermal treatment in terms of defect formation and recovery mechanisms, which are important for harsh reactor environments. ZrB₂ powders were irradiated with ⁶⁰Co gamma rays at a total absorbed dose in the range of 1500–3000 kGy, and then annealed at 1173 K. Surface and near-surface analyses (SEM, TEM/HRTEM, FTIR) indicate the formation of a thin oxygen-rich layer and moderate particle coarsening after irradiation; after annealing, partial removal of hydroxyl/oxide-related features and relaxation of microstrain are observed. Positron-based DB/EMD measurements show that irradiation leads to an increase in vacancy-type defects (VB, VZr, and their clusters), while after thermal treatment these defects decrease toward the reference state, which is consistent with thermally assisted defect recombination. First-principles (TCDFT/DFT) calculations confirm these trends: in defective structures, shifts in the Fermi level and weakening of Zr4d–B2p hybridization are observed, while changes in the elastic constants are only moderate. Overall, the results show that ZrB₂ exhibits noticeable defect resilience within the investigated gamma dose range, and post-irradiation annealing can partially reduce the induced damage. These findings are informative for the initial selection of materials, but they cannot be considered as a comparative ranking with existing first-wall candidates; application-oriented final conclusions require direct comparative studies under the same conditions.

本研究研究了ZrB2陶瓷在高剂量γ辐射和后续热处理下的缺陷形成和恢复机制，这对恶劣的反应堆环境至关重要。用60Co γ射线辐照ZrB2粉末，总吸收剂量在1500 ~ 3000 kGy范围内，然后在1173 K下退火。表面和近表面分析（SEM, TEM/HRTEM， FTIR）表明，辐照后形成较薄的富氧层，颗粒适度粗化；退火后，观察到羟基/氧化物相关特征的部分去除和微应变的松弛。基于正电子的DB/EMD测量表明，辐照导致空位型缺陷（VB、VZr及其团簇）增加，而热处理后这些缺陷向参考态减少，这与热辅助缺陷复合一致。第一性原理（TCDFT/DFT）计算证实了这些趋势：在缺陷结构中，观察到费米能级的移动和Zr4d-B2p杂化的减弱，而弹性常数的变化只有适度的。综上所述，ZrB2在研究的γ剂量范围内表现出明显的缺陷弹性，辐照后退火可以部分减轻诱导损伤。这些发现为材料的初步选择提供了信息，但它们不能被视为与现有的第一壁候选材料的比较排名；面向应用的最终结论需要在相同条件下进行直接比较研究。

{"title":"Gamma-irradiation-induced defects and thermally driven recovery in ZrB2","authors":"Samir F. Samadov , N. Ismayılova , E. Popov , L.A. Tuyen , N.V.M. Trung , O.A. Samedov , A.A. Sidorin , O.S. Orlov , S. Jabarov , P.T. Hue , N.T.N. Hue , N.V. Tiep , N. Quang Hung , Matlab N. Mirzayev","doi":"10.1016/j.matchemphys.2026.132107","DOIUrl":"10.1016/j.matchemphys.2026.132107","url":null,"abstract":"<div><div>This study investigates the reaction of ZrB2 ceramics to high-dose gamma irradiation and subsequent thermal treatment in terms of defect formation and recovery mechanisms, which are important for harsh reactor environments. ZrB2 powders were irradiated with 60Co gamma rays at a total absorbed dose in the range of 1500–3000 kGy, and then annealed at 1173 K. Surface and near-surface analyses (SEM, TEM/HRTEM, FTIR) indicate the formation of a thin oxygen-rich layer and moderate particle coarsening after irradiation; after annealing, partial removal of hydroxyl/oxide-related features and relaxation of microstrain are observed. Positron-based DB/EMD measurements show that irradiation leads to an increase in vacancy-type defects (VB, VZr, and their clusters), while after thermal treatment these defects decrease toward the reference state, which is consistent with thermally assisted defect recombination. First-principles (TCDFT/DFT) calculations confirm these trends: in defective structures, shifts in the Fermi level and weakening of Zr4d–B2p hybridization are observed, while changes in the elastic constants are only moderate. Overall, the results show that ZrB2 exhibits noticeable defect resilience within the investigated gamma dose range, and post-irradiation annealing can partially reduce the induced damage. These findings are informative for the initial selection of materials, but they cannot be considered as a comparative ranking with existing first-wall candidates; application-oriented final conclusions require direct comparative studies under the same conditions.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132107"},"PeriodicalIF":4.7,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dodecyl dimethyl betaine inhibits corrosion of Q235 carbon steel by L-malic acid 十二烷基二甲基甜菜碱抑制l -苹果酸对Q235碳钢的腐蚀

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-21 DOI: 10.1016/j.matchemphys.2026.132079

Yanan Weng, Sensen Xie, Jinlu Zhong, Shuang Li, Dinghua Yu

The inhibition performance and mechanism of dodecyl dimethyl betaine (BS-12) on Q235 steel in an l-malic acid (L-MA) environment were investigated via weight loss tests, electrochemical measurements, surface characterization, and theoretical calculations. Weight loss tests revealed that BS-12 maintains an impressive inhibition efficiency of 89.19 % at its optimal concentration of 1 g/L at 80 °C. Adsorption follows the Langmuir isotherm and is a spontaneous exothermic process with chemisorption dominance. Electrochemical results confirm that BS-12 can be classified as a mixed-type inhibitor, exhibiting a primary suppression of the cathodic process. Surface analysis verified that the inhibitory adsorbed layer shields the metal surface against the corrosive medium. Quantum chemical and molecular dynamics simulations revealed a narrow energy gap, significant electron transfer capability, and stable adsorption. The inhibition proceeds through a synergistic mechanism involving three key aspects: chemical anchoring via coordination between the carboxyl group and metal surface, electrostatic physical adsorption through the quaternary ammonium group, and the formation of a dense hydrophobic barrier by the alkyl chains.

通过失重试验、电化学测量、表面表征和理论计算，研究了十二烷基二甲基甜菜碱（BS-12）在l-苹果酸（L-MA）环境下对Q235钢的缓蚀性能和机理。减重实验表明，在最佳浓度为1 g/L、80℃条件下，BS-12的抑菌率为89.19%。吸附遵循朗缪尔等温线，是一个以化学吸附为主的自发放热过程。电化学结果证实BS-12可归类为混合型缓蚀剂，表现出对阴极过程的初级抑制。表面分析证实，抑制吸附层屏蔽金属表面对腐蚀介质。量子化学和分子动力学模拟表明，该材料具有较窄的能隙、显著的电子转移能力和稳定的吸附性能。抑制是通过三个关键方面的协同机制进行的：羧基与金属表面之间的配位进行化学锚定，通过季铵基进行静电物理吸附，以及烷基链形成致密的疏水屏障。

{"title":"Dodecyl dimethyl betaine inhibits corrosion of Q235 carbon steel by L-malic acid","authors":"Yanan Weng, Sensen Xie, Jinlu Zhong, Shuang Li, Dinghua Yu","doi":"10.1016/j.matchemphys.2026.132079","DOIUrl":"10.1016/j.matchemphys.2026.132079","url":null,"abstract":"<div><div>The inhibition performance and mechanism of dodecyl dimethyl betaine (BS-12) on Q235 steel in an l-malic acid (L-MA) environment were investigated via weight loss tests, electrochemical measurements, surface characterization, and theoretical calculations. Weight loss tests revealed that BS-12 maintains an impressive inhibition efficiency of 89.19 % at its optimal concentration of 1 g/L at 80 °C. Adsorption follows the Langmuir isotherm and is a spontaneous exothermic process with chemisorption dominance. Electrochemical results confirm that BS-12 can be classified as a mixed-type inhibitor, exhibiting a primary suppression of the cathodic process. Surface analysis verified that the inhibitory adsorbed layer shields the metal surface against the corrosive medium. Quantum chemical and molecular dynamics simulations revealed a narrow energy gap, significant electron transfer capability, and stable adsorption. The inhibition proceeds through a synergistic mechanism involving three key aspects: chemical anchoring via coordination between the carboxyl group and metal surface, electrostatic physical adsorption through the quaternary ammonium group, and the formation of a dense hydrophobic barrier by the alkyl chains.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132079"},"PeriodicalIF":4.7,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Microstructural refinement and enhanced mechanical properties of wire-arc additively manufactured Inconel 625 via a bottom cooling substrate system 采用底部冷却基板系统对丝弧增材制造的英科铁合金625进行了显微组织的改进和机械性能的提高

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-21 DOI: 10.1016/j.matchemphys.2026.132128

Jiaqi Wang , Jian Gou , Ju Gao , Jingshuai Zhu , Zhongshen Tian , Yubo Wang

This study investigated the microstructure evolution and performance characteristics of additive manufacturing Inconel 625 material via a bottom cooling substrate system. Compared with natural cooling, bottom cooling increased the average cooling rate from 5.15 °C/s to 7.87 °C/s. This significant rate increment directly regulated the molten pool's solidification process. The results show that bottom cooling increased the cooling rate by approximately 50 %, accelerating solidification. This acceleration refined MC carbides into finer, uniformly distributed particles and reduced Laves phase size. Additionally, bottom cooling decreased the average grain size from 192.17 μm to 184.74 μm and significantly lowered the maximum pole density in the selected sample area. The deposited structure primarily consists of columnar dendrites growing continuously through the layers, with equiaxed dendrites forming at the top. The texture strength significantly diminished, effectively mitigating the anisotropy of the material. The toughness of the material improved to some extent, evidenced by a typical ductile fracture morphology in tensile testing. Compared with the natural cooling sample, the microstructure of the bottom cooling sample exhibited greater uniformity. Furthermore, bottom cooling enhances the corrosion resistance of components, reduces the corrosion current density about 6 % and increases the impedance, while reducing porosity.

研究了采用底冷却基板系统增材制造Inconel 625材料的微观组织演变和性能特征。与自然冷却相比，底部冷却使平均冷却速率从5.15°C/s提高到7.87°C/s。这一显著的速率增量直接调节了熔池的凝固过程。结果表明，底部冷却使冷却速度提高了约50%，加速了凝固。这种加速将MC碳化物细化为更细、分布均匀的颗粒，并减小了Laves相尺寸。此外，底部冷却使样品的平均晶粒尺寸从192.17 μm减小到184.74 μm，并显著降低了所选样品区域的最大极密度。沉积结构主要由连续生长的柱状枝晶组成，并在顶部形成等轴枝晶。织构强度显著降低，有效缓解了材料的各向异性。材料的韧性得到一定程度的提高，拉伸试验中表现出典型的韧性断裂形貌。与自然冷却试样相比，底冷却试样的显微组织更加均匀。此外，底部冷却提高了组件的耐腐蚀性，降低了约6%的腐蚀电流密度，增加了阻抗，同时降低了孔隙率。

{"title":"Microstructural refinement and enhanced mechanical properties of wire-arc additively manufactured Inconel 625 via a bottom cooling substrate system","authors":"Jiaqi Wang , Jian Gou , Ju Gao , Jingshuai Zhu , Zhongshen Tian , Yubo Wang","doi":"10.1016/j.matchemphys.2026.132128","DOIUrl":"10.1016/j.matchemphys.2026.132128","url":null,"abstract":"<div><div>This study investigated the microstructure evolution and performance characteristics of additive manufacturing Inconel 625 material via a bottom cooling substrate system. Compared with natural cooling, bottom cooling increased the average cooling rate from 5.15 °C/s to 7.87 °C/s. This significant rate increment directly regulated the molten pool's solidification process. The results show that bottom cooling increased the cooling rate by approximately 50 %, accelerating solidification. This acceleration refined MC carbides into finer, uniformly distributed particles and reduced Laves phase size. Additionally, bottom cooling decreased the average grain size from 192.17 μm to 184.74 μm and significantly lowered the maximum pole density in the selected sample area. The deposited structure primarily consists of columnar dendrites growing continuously through the layers, with equiaxed dendrites forming at the top. The texture strength significantly diminished, effectively mitigating the anisotropy of the material. The toughness of the material improved to some extent, evidenced by a typical ductile fracture morphology in tensile testing. Compared with the natural cooling sample, the microstructure of the bottom cooling sample exhibited greater uniformity. Furthermore, bottom cooling enhances the corrosion resistance of components, reduces the corrosion current density about 6 % and increases the impedance, while reducing porosity.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132128"},"PeriodicalIF":4.7,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Targeted passivation of high-activity Cu (220) facet for enhanced oxidation resistance in Cu powders 高活性Cu（220）面定向钝化以增强铜粉的抗氧化性

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-21 DOI: 10.1016/j.matchemphys.2026.132117

Hanli Hu , Congqing Yang , Jun Guo , Mingxi Pan , Yina Li , Hui Huang

Copper (Cu) powder, valued for its exceptional conductivity and low cost. However, their applications suffer from severe oxidation. Existing organic modification strategies overlook the intrinsic surface energy anisotropy of Cu, inadequately suppressing initial oxidation at high-active sites and consequently poor oxidation resistance. To address this limitation, this work proposes a priority targeted passivation of high-activity facets strategy. This approach recognizes that high-activity sites on Cu surfaces serve as primary triggers for oxidation reactions, by preferentially blocking O₂ dissociation at these active sites, oxidation can be substantially suppressed. Three environmentally friendly modifiers — stearic acid (SA), oleic acid (OA), and 1-dodecanethiol (1-D) were screened for surface modification. Systematically investigated how their facet-selective adsorption regulates oxidation pathways in Cu particles. While OA preferentially adsorb onto high-activity Cu (220) facets, effectively inhibiting O₂ dissociation at these critical sites and suppressing oxidation at its source. OA-modified Cu powder preserved 63.40 % metallic Cu after 180 °C/8h sintering and remained unoxidized after 180 days in air exposure, demonstrating exceptional antioxidation performance. This study establishes that prioritized passivation of highly energy facets is essential for enhancing the oxidation resistance of Cu powders.

铜（Cu）粉末，因其优异的导电性和低成本而受到重视。然而，它们的应用受到严重氧化的影响。现有的有机改性策略忽略了Cu的表面能各向异性，不能充分抑制高活性位点的初始氧化，从而导致抗氧化性差。为了解决这一限制，本工作提出了一个优先目标的高活性方面的钝化策略。这种方法认识到Cu表面上的高活性位点是氧化反应的主要触发点，通过优先阻断这些活性位点上的O2解离，氧化可以得到实质性的抑制。筛选了硬脂酸（SA）、油酸（OA）和1-十二烷基硫醇（1-D）三种环保型改性剂进行表面改性。系统地研究了它们的面选择性吸附如何调节铜颗粒中的氧化途径。而OA优先吸附在高活性Cu（220）表面，有效抑制O2在这些关键位点的解离，并抑制其来源的氧化。经180°C/8h烧结后，改性铜粉保留了63.40%的金属铜，在空气中暴露180天后仍未氧化，表现出优异的抗氧化性能。该研究表明，高能量面优先钝化对提高铜粉的抗氧化性至关重要。

{"title":"Targeted passivation of high-activity Cu (220) facet for enhanced oxidation resistance in Cu powders","authors":"Hanli Hu , Congqing Yang , Jun Guo , Mingxi Pan , Yina Li , Hui Huang","doi":"10.1016/j.matchemphys.2026.132117","DOIUrl":"10.1016/j.matchemphys.2026.132117","url":null,"abstract":"<div><div>Copper (Cu) powder, valued for its exceptional conductivity and low cost. However, their applications suffer from severe oxidation. Existing organic modification strategies overlook the intrinsic surface energy anisotropy of Cu, inadequately suppressing initial oxidation at high-active sites and consequently poor oxidation resistance. To address this limitation, this work proposes a priority targeted passivation of high-activity facets strategy. This approach recognizes that high-activity sites on Cu surfaces serve as primary triggers for oxidation reactions, by preferentially blocking O2 dissociation at these active sites, oxidation can be substantially suppressed. Three environmentally friendly modifiers — stearic acid (SA), oleic acid (OA), and 1-dodecanethiol (1-D) were screened for surface modification. Systematically investigated how their facet-selective adsorption regulates oxidation pathways in Cu particles. While OA preferentially adsorb onto high-activity Cu (220) facets, effectively inhibiting O2 dissociation at these critical sites and suppressing oxidation at its source. OA-modified Cu powder preserved 63.40 % metallic Cu after 180 °C/8h sintering and remained unoxidized after 180 days in air exposure, demonstrating exceptional antioxidation performance. This study establishes that prioritized passivation of highly energy facets is essential for enhancing the oxidation resistance of Cu powders.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132117"},"PeriodicalIF":4.7,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hierarchical Bi2O3–CeO2 nanocomposites for multi-functional applications: Dielectric-Driven humidity sensing and electrochemical energy storage 多层Bi2O3-CeO2纳米复合材料的多功能应用：介电驱动湿度传感和电化学储能

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-20 DOI: 10.1016/j.matchemphys.2026.132123

Amna Bashir , Maryam Aleem , Hafiz Talha Hasnain Rana , Effat Yasin , Zahid Imran , Naveed Akhtar Shad , Kh Abd El-Aziz , Ifra Arshad , Hafiz T. Ali , Yasir Javed

The bismuth–cerium bimetallic oxide (Bi₂O₃/CeO₂) nanocrystals were synthesized using a hydrothermal method and thoroughly analyzed for their dielectric, electrical, and electrochemical properties over a wide range of temperatures and frequencies. The nanocrystals exhibited significant dielectric relaxation and field-driven polarization characteristics, with the improved capacitive response at elevated temperatures being linked to thermally activated space-charge polarization within the Bi–O framework. A maximum dielectric constant (ε′) of 22.14 was recorded at 340 K, and the steady decline in dielectric loss with increasing temperature suggested enhanced dielectric stability and lower energy dissipation during thermal stress. The optimized Bi₂O₃/CeO₂ (1:1.25) composition demonstrated remarkable humidity sensitivity, low impedance, and excellent reversibility while exhibiting low hysteresis (∼ 1.2 % RH), affirming its multifunctional capabilities. The electrochemical analysis demonstrated a specific capacitance of 513 F/g at a scan rate of 5 mV/s (CV) and 410 F/g at a current density of 3 A/g (GCD), indicating exceptional charge storage capacity and stability under varying rates. The findings emphasize that the combined effect of Bi³⁺ and Ce⁴⁺ ions facilitates effective charge transfer, defect-mediated conduction, and consistent polarization dynamics. The Bi₂O₃/CeO₂ nanostructure presents itself as a compelling option for high-temperature dielectric applications, humidity sensors, and advanced electrochemical energy storage systems. Future exploration of flexible or integrated energy-sensor platforms may significantly enhance their technological applicability in multifunctional smart devices.

采用水热法合成了铋-铈双金属氧化物（Bi2O3/CeO2）纳米晶体，并对其介电、电学和电化学性能进行了广泛的温度和频率分析。纳米晶体表现出明显的介电弛豫和场驱动极化特性，高温下电容响应的改善与Bi-O框架内热激活的空间电荷极化有关。在340 K时介电常数ε′最大值为22.14，随着温度的升高，介电损耗稳步下降，表明在热应力过程中介电稳定性增强，能量耗散降低。优化后的Bi2O3/CeO2（1:1.25）组合物具有显著的湿度敏感性、低阻抗和优异的可逆性，同时具有低迟滞（~ 1.2% RH），证实了其多功能性能。电化学分析表明，在扫描速率为5 mV/s （CV）时的比电容为513 F/g，在电流密度为3 a /g （GCD）时的比电容为410 F/g，表明在不同速率下具有优异的电荷存储能力和稳定性。研究结果强调，Bi3+和Ce4+离子的联合作用促进了有效的电荷转移、缺陷介导的传导和一致的极化动力学。Bi2O3/CeO2纳米结构是高温电介质应用、湿度传感器和先进电化学储能系统的一个引人注目的选择。未来对柔性或集成能量传感器平台的探索可能会显著提高其在多功能智能设备中的技术适用性。

{"title":"Hierarchical Bi2O3–CeO2 nanocomposites for multi-functional applications: Dielectric-Driven humidity sensing and electrochemical energy storage","authors":"Amna Bashir , Maryam Aleem , Hafiz Talha Hasnain Rana , Effat Yasin , Zahid Imran , Naveed Akhtar Shad , Kh Abd El-Aziz , Ifra Arshad , Hafiz T. Ali , Yasir Javed","doi":"10.1016/j.matchemphys.2026.132123","DOIUrl":"10.1016/j.matchemphys.2026.132123","url":null,"abstract":"<div><div>The bismuth–cerium bimetallic oxide (Bi2O3/CeO2) nanocrystals were synthesized using a hydrothermal method and thoroughly analyzed for their dielectric, electrical, and electrochemical properties over a wide range of temperatures and frequencies. The nanocrystals exhibited significant dielectric relaxation and field-driven polarization characteristics, with the improved capacitive response at elevated temperatures being linked to thermally activated space-charge polarization within the Bi–O framework. A maximum dielectric constant (ε′) of 22.14 was recorded at 340 K, and the steady decline in dielectric loss with increasing temperature suggested enhanced dielectric stability and lower energy dissipation during thermal stress. The optimized Bi2O3/CeO2 (1:1.25) composition demonstrated remarkable humidity sensitivity, low impedance, and excellent reversibility while exhibiting low hysteresis (∼ 1.2 % RH), affirming its multifunctional capabilities. The electrochemical analysis demonstrated a specific capacitance of 513 F/g at a scan rate of 5 mV/s (CV) and 410 F/g at a current density of 3 A/g (GCD), indicating exceptional charge storage capacity and stability under varying rates. The findings emphasize that the combined effect of Bi3+ and Ce4+ ions facilitates effective charge transfer, defect-mediated conduction, and consistent polarization dynamics. The Bi2O3/CeO2 nanostructure presents itself as a compelling option for high-temperature dielectric applications, humidity sensors, and advanced electrochemical energy storage systems. Future exploration of flexible or integrated energy-sensor platforms may significantly enhance their technological applicability in multifunctional smart devices.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132123"},"PeriodicalIF":4.7,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesized biocarbon-based sepia ink and its application as a counter electrode for dye-sensitized solar cell 合成生物碳基棕褐色油墨及其在染料敏化太阳能电池对电极中的应用

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-20 DOI: 10.1016/j.matchemphys.2026.132125

Sahrul Saehana , Darsikin Darsikin , Nefta Cahyatri Kharimah , Euis Siti Nurazizah , Quang-Duy Dao , Yuliar Firdaus , Annisa Aprilia

This study highlights the novel use of marine-derived biomass (specifically sepia ink) as a functional carbon precursor for the counter electrode (CE) of dye-sensitized solar cells (DSSCs). Unlike other carbon sources, sepia ink naturally produces primary particles that are spherical and rich in mineral elements. Upon KOH activation, the resulting activated biocarbon (aSBC) exhibits a dramatic increase in specific surface area, reaching 1953.3 m² g⁻¹. However, we found that the predominance of micropores and the presence of crystalline KCl domains, derived from the inherent elements in the precursor, create significant barriers to ion transport, hindering ion diffusion. To overcome these limitations, a composite CE was prepared by mixing activated biocarbon (SBC) and aSBC in a 1:1 ratio. This combination balances the high density of accessible catalytic sites of aSBC with the superior electron and ion pathways provided by the SBC network. The resulting DSSCs achieved a power conversion efficiency of 2.42 %, a fivefold improvement compared to single-component electrodes and comparable to noble metal Pt/FTO counter electrodes. These findings demonstrate that sepia ink-derived biocarbon is a promising and sustainable material, provided its unique pore architecture and mineral content are co-engineered to balance catalytic activity with mass transport.

这项研究强调了海洋生物质（特别是棕褐色墨水）作为染料敏化太阳能电池（DSSCs）对电极（CE）的功能碳前驱体的新用途。与其他碳源不同，棕褐色墨水自然产生的初级颗粒是球形的，富含矿物元素。经KOH活化后，得到的活性炭（aSBC）的比表面积急剧增加，达到1953.3 m2 g−1。然而，我们发现微孔的优势和晶体KCl结构域的存在，来源于前驱体中的固有元素，对离子传输产生了显著的障碍，阻碍了离子的扩散。为了克服这些限制，将活性炭（SBC）和aSBC以1:1的比例混合制备复合CE。这种组合平衡了aSBC的高密度可达催化位点与SBC网络提供的优越的电子和离子途径。所得DSSCs的功率转换效率为2.42%，与单组分电极相比提高了5倍，与贵金属Pt/FTO反电极相当。这些发现表明，棕褐色墨水衍生的生物碳是一种有前途的可持续材料，如果其独特的孔隙结构和矿物质含量是共同设计的，以平衡催化活性和质量运输。

{"title":"Synthesized biocarbon-based sepia ink and its application as a counter electrode for dye-sensitized solar cell","authors":"Sahrul Saehana , Darsikin Darsikin , Nefta Cahyatri Kharimah , Euis Siti Nurazizah , Quang-Duy Dao , Yuliar Firdaus , Annisa Aprilia","doi":"10.1016/j.matchemphys.2026.132125","DOIUrl":"10.1016/j.matchemphys.2026.132125","url":null,"abstract":"<div><div>This study highlights the novel use of marine-derived biomass (specifically sepia ink) as a functional carbon precursor for the counter electrode (CE) of dye-sensitized solar cells (DSSCs). Unlike other carbon sources, sepia ink naturally produces primary particles that are spherical and rich in mineral elements. Upon KOH activation, the resulting activated biocarbon (aSBC) exhibits a dramatic increase in specific surface area, reaching 1953.3 m2 g−1. However, we found that the predominance of micropores and the presence of crystalline KCl domains, derived from the inherent elements in the precursor, create significant barriers to ion transport, hindering ion diffusion. To overcome these limitations, a composite CE was prepared by mixing activated biocarbon (SBC) and aSBC in a 1:1 ratio. This combination balances the high density of accessible catalytic sites of aSBC with the superior electron and ion pathways provided by the SBC network. The resulting DSSCs achieved a power conversion efficiency of 2.42 %, a fivefold improvement compared to single-component electrodes and comparable to noble metal Pt/FTO counter electrodes. These findings demonstrate that sepia ink-derived biocarbon is a promising and sustainable material, provided its unique pore architecture and mineral content are co-engineered to balance catalytic activity with mass transport.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132125"},"PeriodicalIF":4.7,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of the oxidation of 440 steel coated with Kaolin/CeO2 and Kaolin/SiO2 operating at high temperature cycling conditions 高岭土/CeO2和高岭土/SiO2包覆440钢在高温循环条件下的氧化性能研究

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-20 DOI: 10.1016/j.matchemphys.2026.132100

Rihab Masmoudi , Carl P Tripp , Luke Doucette , Mauricio Pereira da Cunha

A coating consisting of layer-by-layer deposition of cationic and anionic kaolin followed by a topcoat of a sol-gel CeO₂ or SiO₂ is shown to provide a protective barrier against oxidation for 440 steel under thermal cyclic conditions from room temperature to 1000 °C. The kaolin layer provides a torturous path for oxygen penetration while the sol-gel based coatings CeO₂ and SiO₂ are conformal and fill the gaps between kaolin platelets while also improving adhesion of the kaolin coating to steel. After one thermal cycle to 1000 °C, CeO₂ and SiO₂ topcoats over kaolin resulted in lowering the amount of oxidation by 66 % and 98 %, respectively. On the other hand, a second thermal cycle to 1000 °C showed a 55 % lower oxidation in the CeO₂/kaolin coating compared to bare 440 steel, whereas SiO₂/kaolin was delaminated after the second thermal cycle. This was due to mismatch in coefficient of thermal expansion between SiO₂ (0.55x10⁻⁶ K^-1) and 440 steel (10.6x10⁻⁶ K^-1). In contrast, the similar coefficient of thermal expansion between CeO₂ (11.8x10⁻⁶ K^-1) and steel (10.2x10⁻⁶ K^-1) allowed it to sustain thermal cycling. After a 2nd thermal cycle at 1000 °C, XRD analysis of the kaolin/CeO₂ coated sample showed that passivating Cr₂O₃ and Mn_1.5Cr_1.5O₄ oxides were predominant, whereas in bare 440 steel and kaolin/SiO₂ only Fe₂O₃ was detected.

在室温至1000℃的热循环条件下，由一层一层沉积的阳离子和阴离子高岭土和一层溶胶-凝胶CeO2或SiO2组成的涂层为440钢提供了抗氧化的保护屏障。高岭土层为氧气的渗透提供了一条蜿蜒的路径，而溶胶-凝胶基涂层CeO2和SiO2是保形的，填补了高岭土薄片之间的空隙，同时也提高了高岭土涂层与钢的附着力。经过一个热循环至1000℃后，在高岭土表面涂覆CeO2和SiO2，氧化量分别降低了66%和98%。另一方面，第二次热循环至1000°C时，CeO2/高岭土涂层的氧化率比裸440钢低55%，而SiO2/高岭土涂层在第二次热循环后分层。这是由于SiO2 （0.55 × 10−6 K-1）和440钢（10.6 × 10−6 K-1）之间的热膨胀系数不匹配。相比之下，CeO2 （11.8x10−6 K-1）和钢（10.2x10−6 K-1）之间的热膨胀系数相似，使其能够持续热循环。在1000℃下进行第二次热循环后，高岭土/CeO2包覆试样的XRD分析表明，钝化的Cr2O3和Mn1.5Cr1.5O4氧化物占主导地位，而440钢和高岭土/SiO2包覆试样仅检测到Fe2O3。

{"title":"Investigation of the oxidation of 440 steel coated with Kaolin/CeO2 and Kaolin/SiO2 operating at high temperature cycling conditions","authors":"Rihab Masmoudi , Carl P Tripp , Luke Doucette , Mauricio Pereira da Cunha","doi":"10.1016/j.matchemphys.2026.132100","DOIUrl":"10.1016/j.matchemphys.2026.132100","url":null,"abstract":"<div><div>A coating consisting of layer-by-layer deposition of cationic and anionic kaolin followed by a topcoat of a sol-gel CeO2 or SiO2 is shown to provide a protective barrier against oxidation for 440 steel under thermal cyclic conditions from room temperature to 1000 °C. The kaolin layer provides a torturous path for oxygen penetration while the sol-gel based coatings CeO2 and SiO2 are conformal and fill the gaps between kaolin platelets while also improving adhesion of the kaolin coating to steel. After one thermal cycle to 1000 °C, CeO2 and SiO2 topcoats over kaolin resulted in lowering the amount of oxidation by 66 % and 98 %, respectively. On the other hand, a second thermal cycle to 1000 °C showed a 55 % lower oxidation in the CeO2/kaolin coating compared to bare 440 steel, whereas SiO2/kaolin was delaminated after the second thermal cycle. This was due to mismatch in coefficient of thermal expansion between SiO2 (0.55x10−6 K-1) and 440 steel (10.6x10−6 K-1). In contrast, the similar coefficient of thermal expansion between CeO2 (11.8x10−6 K-1) and steel (10.2x10−6 K-1) allowed it to sustain thermal cycling. After a 2nd thermal cycle at 1000 °C, XRD analysis of the kaolin/CeO2 coated sample showed that passivating Cr2O3 and Mn1.5Cr1.5O4 oxides were predominant, whereas in bare 440 steel and kaolin/SiO2 only Fe2O3 was detected.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132100"},"PeriodicalIF":4.7,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multifunctional properties of cubic vacancy-ordered double halide perovskites A2BBr6 (A = Rb, Cs; BS, se) for optoelectronic and thermoelectric applications 立方空位有序双卤化物钙钛矿A2BBr6 （A = Rb, Cs； BS, se）光电子和热电应用的多功能性质

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-20 DOI: 10.1016/j.matchemphys.2026.132114

Djelti Radouan, Benahmedi Lakhdar, Besbes Anissa, Aissani Ali, Bendehiba Sid Ahmed

We report a comprehensive first-principles investigation of cubic vacancy-ordered halide double perovskites A₂BBr₆ (A = Rb, Cs; BS, Se). Structural optimization confirms cubic Fm-3m symmetry with lattice parameters of 10.96–11.35 Å and formation energies around −2 eV, indicating thermodynamically favorable formation. The compounds exhibit indirect semiconducting behavior with band gaps of 2.21 eV (Cs₂SBr₆), 2.25 eV (Rb₂SBr₆), 2.70 eV (Cs₂SeBr₆), and 2.75 eV (Rb₂SeBr₆). Elastic constants satisfy Born's criteria, with bulk moduli ranging from 14.94 GPa (Cs₂SeBr₆) to 20.57 GPa (Rb₂SBr₆) and Young's moduli up to 32.4 GPa, revealing brittle behavior and significant elastic anisotropy. The Debye temperatures vary between 162 K (Cs₂SeBr₆) and 203 K (Rb₂SBr₆), correlating with lattice stiffness. Optical calculations show strong visible and UV absorption, with coefficients up to 110 × 10⁴ cm⁻¹ and static refractive indices n(0) of 1.91–2.11, highlighting potential for photonic and UV applications. Thermoelectric properties demonstrate high Seebeck coefficients (1.72–1.90 × 10⁻⁴ V/K) and low thermal conductivity, yielding figure-of-merit ZT values of 0.12–0.23 at 300 K, increasing to 0.39–0.56 at 900 K. These results establish A₂BBr₆ compounds as promising candidates for multifunctional optoelectronic and high-temperature thermoelectric applications.

我们报道了一个全面的第一性原理研究立方空位有序卤化物双钙钛矿A2BBr6 （a = Rb, Cs； BS, Se）。结构优化证实了立方Fm-3m对称，晶格参数为10.96-11.35 Å，地层能量约为- 2 eV，表明热力学有利的形成。化合物具有间接半导体行为，带隙分别为2.21 eV （Cs2SBr6）、2.25 eV （Rb2SBr6）、2.70 eV （Cs2SeBr6）和2.75 eV （Rb2SeBr6）。弹性常数满足玻恩准则，体积模量为14.94 GPa (Cs2SeBr6) ~ 20.57 GPa (Rb2SBr6)，杨氏模量为32.4 GPa，表现出脆性行为和显著的弹性各向异性。德拜温度在162 K （Cs2SeBr6）和203 K （Rb2SBr6）之间变化，与晶格刚度相关。光学计算显示出强的可见光和紫外吸收，系数高达110 × 104 cm−1，静态折射率n(0)为1.91-2.11，突出了光子和紫外应用的潜力。热电性能表现出高塞贝克系数（1.72-1.90 × 10−4 V/K）和低导热系数，在300 K时产生0.12-0.23的优点系数ZT值，在900 K时增加到0.39-0.56。这些结果表明A2BBr6化合物是多功能光电和高温热电应用的有希望的候选者。

{"title":"Multifunctional properties of cubic vacancy-ordered double halide perovskites A2BBr6 (A = Rb, Cs; BS, se) for optoelectronic and thermoelectric applications","authors":"Djelti Radouan, Benahmedi Lakhdar, Besbes Anissa, Aissani Ali, Bendehiba Sid Ahmed","doi":"10.1016/j.matchemphys.2026.132114","DOIUrl":"10.1016/j.matchemphys.2026.132114","url":null,"abstract":"<div><div>We report a comprehensive first-principles investigation of cubic vacancy-ordered halide double perovskites A2BBr6 (A = Rb, Cs; B<img>S, Se). Structural optimization confirms cubic Fm-3m symmetry with lattice parameters of 10.96–11.35 Å and formation energies around −2 eV, indicating thermodynamically favorable formation. The compounds exhibit indirect semiconducting behavior with band gaps of 2.21 eV (Cs2SBr6), 2.25 eV (Rb2SBr6), 2.70 eV (Cs2SeBr6), and 2.75 eV (Rb2SeBr6). Elastic constants satisfy Born's criteria, with bulk moduli ranging from 14.94 GPa (Cs2SeBr6) to 20.57 GPa (Rb2SBr6) and Young's moduli up to 32.4 GPa, revealing brittle behavior and significant elastic anisotropy. The Debye temperatures vary between 162 K (Cs2SeBr6) and 203 K (Rb2SBr6), correlating with lattice stiffness. Optical calculations show strong visible and UV absorption, with coefficients up to 110 × 104 cm−1 and static refractive indices n(0) of 1.91–2.11, highlighting potential for photonic and UV applications. Thermoelectric properties demonstrate high Seebeck coefficients (1.72–1.90 × 10−4 V/K) and low thermal conductivity, yielding figure-of-merit ZT values of 0.12–0.23 at 300 K, increasing to 0.39–0.56 at 900 K. These results establish A2BBr6 compounds as promising candidates for multifunctional optoelectronic and high-temperature thermoelectric applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132114"},"PeriodicalIF":4.7,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High-efficiency thermoelectric performance of X2YN2 (X = Zr, Hf; YS, Se) Zintl phases: A first-principles study X2YN2 (X = Zr, Hf； YS, Se) Zintl相高效热电性能第一性原理研究

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-20 DOI: 10.1016/j.matchemphys.2026.132115

Łukasz Szeleszczuk , Katarzyna Mądra-Gackowska , Marcin Gackowski

This study presents a first-principles investigation of the structural, electronic, mechanical, thermal, and thermoelectric properties of X₂YN₂ (X = Zr, Hf; YS, Se) Zintl phase compounds. Structural and mechanical characteristics were evaluated using the GGA-PBE functional, while the electronic and transport properties were calculated with the hybrid HSE06 functional. Each compound crystallizes with trigonal crystal structure (space group P

\overline{3} m

1). Negative formation energies, positive phonon frequencies, and compliance with the Born stability criteria confirm the structural, thermodynamic, and mechanical stability of these compounds. They exhibit indirect semiconducting behavior with HSE06 band gap of 1.313 eV (Zr₂SN₂), 1.078 eV (Zr₂SeN₂) and 1.610 eV (Hf₂SN₂) and are dominated by p-d orbital interactions. Charge density and projected density of states (PDOS) analyses reveal a gradual transition from ionic to covalent bonding, with Hf₂SeN₂ showing the strongest covalent character. The alloys of Zr₂SN₂ and Zr₂SeN₂ are brittle and Hf₂SeN₂ is ductile and they are all anisotropic elastic. Thermal measurements indicate that Zr₂SN₂ exhibits the largest Debye temperature and thermal conductivity, and Se based compounds exhibit greater anharmonicity. Thermoelectric calculations show that Zr₂SN₂ achieves a ZT of 0.84 at 300 K and 2.09 at 1000 K, Zr₂SeN₂ increases from 0.94 at 300 K to 2.21 at 1000 K, and Hf₂SeN₂ rises from 0.93 at 300 K to 2.44 at 1000 K. These results highlight the promising thermoelectric performance of these materials not only at elevated temperatures but also under room-temperature conditions, suggesting their potential for both mid and high temperature thermoelectric applications.

本研究对X2YN2 (X = Zr, Hf； YS, Se) Zintl相化合物的结构、电子、机械、热学和热电性质进行了第一性原理研究。使用GGA-PBE函数评估结构和力学特性，而使用混合HSE06函数计算电子和输运特性。每种化合物结晶时具有三角形晶体结构（空间群p3形式的m1形式）。负的形成能，正的声子频率，符合玻恩稳定性准则，证实了这些化合物的结构、热力学和机械稳定性。它们表现出间接半导体行为，HSE06带隙分别为1.313 eV （Zr2SN2）、1.078 eV （Zr2SeN2）和1.610 eV (Hf2SN2)，并以p-d轨道相互作用为主。电荷密度和投影态密度（PDOS）分析揭示了从离子键到共价键的逐渐转变，其中Hf2SeN2表现出最强的共价键特征。Zr2SN2和Zr2SeN2合金为脆性合金，Hf2SeN2合金为延展性合金，均为各向异性弹性合金。热测量结果表明，Zr2SN2具有最大的德拜温度和热导率，Se基化合物具有较大的非调和性。热电计算表明，Zr2SN2在300 K时ZT为0.84，在1000 K时ZT为2.09，Zr2SeN2从300 K时的0.94上升到1000 K时的2.21，Hf2SeN2从300 K时的0.93上升到1000 K时的2.44。这些结果突出了这些材料不仅在高温下而且在室温条件下具有良好的热电性能，表明它们具有中高温热电应用的潜力。

{"title":"High-efficiency thermoelectric performance of X2YN2 (X = Zr, Hf; YS, Se) Zintl phases: A first-principles study","authors":"Łukasz Szeleszczuk , Katarzyna Mądra-Gackowska , Marcin Gackowski","doi":"10.1016/j.matchemphys.2026.132115","DOIUrl":"10.1016/j.matchemphys.2026.132115","url":null,"abstract":"<div><div>This study presents a first-principles investigation of the structural, electronic, mechanical, thermal, and thermoelectric properties of X2YN2 (X = Zr, Hf; Y<img>S, Se) Zintl phase compounds. Structural and mechanical characteristics were evaluated using the GGA-PBE functional, while the electronic and transport properties were calculated with the hybrid HSE06 functional. Each compound crystallizes with trigonal crystal structure (space group P <math><mrow><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math> 1). Negative formation energies, positive phonon frequencies, and compliance with the Born stability criteria confirm the structural, thermodynamic, and mechanical stability of these compounds. They exhibit indirect semiconducting behavior with HSE06 band gap of 1.313 eV (Zr2SN2), 1.078 eV (Zr2SeN2) and 1.610 eV (Hf2SN2) and are dominated by p-d orbital interactions. Charge density and projected density of states (PDOS) analyses reveal a gradual transition from ionic to covalent bonding, with Hf2SeN2 showing the strongest covalent character. The alloys of Zr2SN2 and Zr2SeN2 are brittle and Hf2SeN2 is ductile and they are all anisotropic elastic. Thermal measurements indicate that Zr2SN2 exhibits the largest Debye temperature and thermal conductivity, and Se based compounds exhibit greater anharmonicity. Thermoelectric calculations show that Zr2SN2 achieves a ZT of 0.84 at 300 K and 2.09 at 1000 K, Zr2SeN2 increases from 0.94 at 300 K to 2.21 at 1000 K, and Hf2SeN2 rises from 0.93 at 300 K to 2.44 at 1000 K. These results highlight the promising thermoelectric performance of these materials not only at elevated temperatures but also under room-temperature conditions, suggesting their potential for both mid and high temperature thermoelectric applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132115"},"PeriodicalIF":4.7,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025546","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural and functional integration of superconductivity and ferroelectricity in ultrathin NbN/AlScN bilayers 超薄NbN/AlScN双层中超导性和铁电性的结构和功能集成

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2026-01-20 DOI: 10.1016/j.matchemphys.2026.132111

Yeonkyu Lee , Juan C. Zapata , Chanyoung Lee , Jinyoung Yun , Martin Sirena , Jeehoon Kim , Nestor Haberkorn

We demonstrate the integration of ferroelectric and superconducting functionalities in NbN/Al_0.7Sc_0.3N (AlScN) bilayers grown by reactive sputtering on c-cut sapphire. The NbN thickness was fixed at 10 nm, while the AlScN layer was varied from 4.5 to 20 nm. All samples display atomically flat surfaces and sharp interfaces, suitable for vertical integration in multilayer device architectures. Local ferroelectric-like functionality is evidenced by PFM (near-180° phase reversals), with local coercive voltages in the range 0.4–1.1 V. Because PFM can include electrostatic contributions, these values are used only as local thresholds rather than those of macroscopic planar capacitors. Despite robust local switching, domain writing experiments reveal a progressive loss of remanent contrast in thinner films, indicating partial degradation of the macroscopic response. Low-temperature transport under controlled polarization states (±10 V) shows no measurable change in resistance or transition temperature, which remains above 15 K—suggesting clean interfaces and minimal electrostatic or proximity-induced suppression. These results imply that the coupling between ferroelectric and superconducting layers is limited at these thicknesses, due to interfacial disorder or inhomogeneous polarization. This work establishes a chemically compatible and scalable nitride platform, opening a path toward more robust, electrically tunable ferroelectric/superconducting devices in cryogenic electronics.

我们证明了在c型切割蓝宝石上反应溅射生长的NbN/Al0.7Sc0.3N （AlScN）双分子层中铁电和超导功能的集成。NbN层厚度固定在10 nm， AlScN层厚度在4.5 ~ 20 nm之间变化。所有样品都显示原子平面和尖锐的界面，适合多层器件架构中的垂直集成。局部类似铁电的功能由PFM（近180°相位反转）证明，局部矫顽力电压在0.4-1.1 V范围内。由于PFM可以包括静电贡献，这些值仅用作局部阈值，而不是宏观平面电容器的阈值。尽管有强大的局部开关，但域写入实验显示，在较薄的薄膜中，残余对比度逐渐丧失，表明宏观响应的部分退化。在受控极化状态（±10 V）下的低温输运显示电阻和转变温度没有可测量的变化，保持在15 k以上，这表明干净的界面和最小的静电或邻近诱导抑制。这些结果表明，由于界面紊乱或极化不均匀，铁电层和超导层之间的耦合在这些厚度上受到限制。这项工作建立了一个化学兼容和可扩展的氮化物平台，为低温电子中更坚固，电可调的铁电/超导器件开辟了一条道路。

{"title":"Structural and functional integration of superconductivity and ferroelectricity in ultrathin NbN/AlScN bilayers","authors":"Yeonkyu Lee , Juan C. Zapata , Chanyoung Lee , Jinyoung Yun , Martin Sirena , Jeehoon Kim , Nestor Haberkorn","doi":"10.1016/j.matchemphys.2026.132111","DOIUrl":"10.1016/j.matchemphys.2026.132111","url":null,"abstract":"<div><div>We demonstrate the integration of ferroelectric and superconducting functionalities in NbN/Al0.7Sc0.3N (AlScN) bilayers grown by reactive sputtering on c-cut sapphire. The NbN thickness was fixed at 10 nm, while the AlScN layer was varied from 4.5 to 20 nm. All samples display atomically flat surfaces and sharp interfaces, suitable for vertical integration in multilayer device architectures. Local ferroelectric-like functionality is evidenced by PFM (near-180° phase reversals), with local coercive voltages in the range 0.4–1.1 V. Because PFM can include electrostatic contributions, these values are used only as local thresholds rather than those of macroscopic planar capacitors. Despite robust local switching, domain writing experiments reveal a progressive loss of remanent contrast in thinner films, indicating partial degradation of the macroscopic response. Low-temperature transport under controlled polarization states (±10 V) shows no measurable change in resistance or transition temperature, which remains above 15 K—suggesting clean interfaces and minimal electrostatic or proximity-induced suppression. These results imply that the coupling between ferroelectric and superconducting layers is limited at these thicknesses, due to interfacial disorder or inhomogeneous polarization. This work establishes a chemically compatible and scalable nitride platform, opening a path toward more robust, electrically tunable ferroelectric/superconducting devices in cryogenic electronics.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132111"},"PeriodicalIF":4.7,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025569","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0