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Keywords = defect dipole engineering

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24 pages, 4368 KB  
Article
Research on Defect Detection by Finite Element Simulation Combined with Magnetic Imaging
by Chunmei Xu, Hongliang Gao, Yanxi Zhang, Zhengfeng Wang, Yongbiao Luo, Jian Wang, Md Rakibul Hasan, Tanmoy Mondal and Yanfeng Li
Metals 2026, 16(1), 95; https://doi.org/10.3390/met16010095 - 15 Jan 2026
Cited by 1 | Viewed by 364
Abstract
This study investigates the magneto-optical imaging (MOI) characteristics of weld defects under alternating magnetic field excitation. A magneto-optical sensor is employed to detect different types of weld defects, and the correlation between MOI features and magnetic field intensity is analyzed based on the [...] Read more.
This study investigates the magneto-optical imaging (MOI) characteristics of weld defects under alternating magnetic field excitation. A magneto-optical sensor is employed to detect different types of weld defects, and the correlation between MOI features and magnetic field intensity is analyzed based on the Faraday magneto-optical effect. A finite element analysis (FEA) model integrated with a magnetic dipole model is established to explore the relationship between lift-off values and leakage magnetic field intensity, while clarifying the connection between magnetic flux leakage (MFL) signals and defect size as well as type. The results demonstrate that defects of varying sizes and types generate distinct MFL intensities. Meanwhile, in the MOI-based nondestructive testing (NDT) experiments, the gray values of MO images corresponding to defects of different sizes and types exhibit significant differences, indicating that the gray values of MO images can reflect the magnitude of leakage magnetic field defects. This research lays a theoretical foundation for industrial MOI nondestructive testing and provides clear engineering guidance for defect detection. Full article
(This article belongs to the Special Issue Advanced Laser Welding Technology of Alloys)
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17 pages, 4433 KB  
Article
Rational Design of Amino Acid-Modified Halide Perovskites for Highly Efficient and Cost-Effective Light-Emitting Diodes
by Hongyu Chen and Mingxia Qiu
Materials 2025, 18(21), 4982; https://doi.org/10.3390/ma18214982 - 31 Oct 2025
Viewed by 730
Abstract
Formamidinium lead bromide (FAPbBr3) quantum dots (QDs) have shown potential in light-emitting diodes (LEDs). However, their performance is constrained by surface defects and the limitations of charge transport. Zwitterionic ligands, owing to their twin functions of Lewis base coordination and electrostatic [...] Read more.
Formamidinium lead bromide (FAPbBr3) quantum dots (QDs) have shown potential in light-emitting diodes (LEDs). However, their performance is constrained by surface defects and the limitations of charge transport. Zwitterionic ligands, owing to their twin functions of Lewis base coordination and electrostatic compensation, passivate surface defects of perovskite QDs. Some other zwitterionic ligands are high-cost, while amino acids, as zwitterionic ligands, are inexpensive, readily available, and have efficient passivation capabilities. Their short main chain and programmable side chain can control the volume and dipole at Å-scale range through functional group selection and feed ratio regulation, achieving interface energy level engineering. This work adopts green-emitting FAPbBr3 QDs as the model, tuning ligand properties by modifying side-chain functional groups, thereby achieving PLQY of 87.2%. Experimental results and DFT reveal that amino acids preferentially undergo coordination and can be further fine-tuned through conjugated contacts. Without severe site competition and without affecting coordination occupation and ligand uniformity, the EQE reaches 5.6% and the luminance exceeds 9000 cd/m2. This low-cost technology is easily scalable and broadly manufacturable, providing a replicable material and interface design route for green zone perovskite LEDs. Full article
(This article belongs to the Section Advanced Nanomaterials and Nanotechnology)
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19 pages, 6370 KB  
Article
Enhanced Dielectric Properties of In + Ta Co-Doped TiO2 Ceramics Synthesized via a Green Egg White Route: Low-Temperature Sintering and Microstructural Insights
by Unchista Wongpratat, Nutthakritta Phromviyo, Jurimart Wongsricha, Sirion Srilarueang, Narong Chanlek, Atchara Khamkongkaeo and Prasit Thongbai
Sci 2025, 7(4), 150; https://doi.org/10.3390/sci7040150 - 27 Oct 2025
Cited by 1 | Viewed by 1045
Abstract
Giant dielectric oxides are attractive for next-generation capacitors and related applications, but their practical use is limited by high loss tangent (tanδ), strong temperature dependence of dielectric permittivity (ε′), and the need for energy-intensive high-temperature sintering. To address these challenges, this study focuses [...] Read more.
Giant dielectric oxides are attractive for next-generation capacitors and related applications, but their practical use is limited by high loss tangent (tanδ), strong temperature dependence of dielectric permittivity (ε′), and the need for energy-intensive high-temperature sintering. To address these challenges, this study focuses on the development of (In0.5Ta0.5)xTi1−xO2 (ITTO, x = 0.02–0.06) ceramics via a green egg-white solution route, targeting high dielectric performance at reduced processing temperatures. The as-calcined powders exhibited the anatase TiO2 phase with particle sizes of ~20–50 nm. These powders promoted densification at a sintering temperature of 1300 °C, significantly lower than those of conventional co-doped TiO2 systems. The resulting ceramics exhibited refined grains, high relative density, and homogeneous dopant incorporation, as confirmed by XRD, SEM/TEM, EDS mapping, and XPS. Complementary density functional theory calculations were performed to examine the stability of In3+/Ta5+ defect clusters and their role in electron-pinned defect dipoles (EPDDs). The optimized ceramic (x = 0.06, 1300 °C) achieved a high ε′ of 6.78 × 103, a low tanδ of 0.038, and excellent thermal stability with Δε′ < 3.9% from 30 to 200 °C. These results demonstrate that the giant dielectric response originates primarily from EPDDs associated with Ti3+ species and oxygen vacancies, in agreement with both experimental and theoretical evidence. These findings emphasize the potential of eco-friendly synthesis routes combined with rational defect engineering to deliver high-performance dielectric ceramics with reliable thermal stability at reduced sintering temperatures. Full article
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11 pages, 5307 KB  
Article
Improving Energy Storage Properties of Barium Zirconate Titanate Ceramics via Defect Dipole Engineering
by Zhiyi Wang, Zhengchao Qin, Si Gao, Hongjuan Zheng, Jin Luo, Yunfei Liu and Yinong Lyu
Materials 2025, 18(12), 2809; https://doi.org/10.3390/ma18122809 - 15 Jun 2025
Cited by 1 | Viewed by 988
Abstract
Lead-free ceramic materials have been widely studied since dielectric capacitors became a key component for energy storage. In this work, we adopted defect dipole engineering and improved the energy storage performance of barium zirconate titanate (BZT) ceramics by doping them with MnO2 [...] Read more.
Lead-free ceramic materials have been widely studied since dielectric capacitors became a key component for energy storage. In this work, we adopted defect dipole engineering and improved the energy storage performance of barium zirconate titanate (BZT) ceramics by doping them with MnO2. With the increase in Mn content, the hysteresis loop changed from a conventional loop to a pinned hysteresis loop, resulting in a decrease in remnant polarization (Pr). When x = 0.02, the recoverable energy storage density (Wrec) reached 0.1561 J/cm2 @ 40 kV/cm, a 59% increase from undoped BZT. Further, XPS and EPR analyses confirmed that many oxygen vacancies were generated. We also performed SEM and TEM characterization and observed the microstructures. These results are consistent with theories suggesting that the formation of the pinned hysteresis loop is attributable to oxygen vacancies and defect dipoles. Full article
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20 pages, 4520 KB  
Article
Bandgap Tuning in Cobalt-Doped BiFeO3/Bi25FeO40 Heterostructured Nanopowders via Sol–Gel Phase Engineering
by Dhouha Baghdedi, Asma Dahri, Mohamed Tabellout, Najmeddine Abdelmoula and Zohra Benzarti
Nanomaterials 2025, 15(12), 918; https://doi.org/10.3390/nano15120918 - 12 Jun 2025
Cited by 5 | Viewed by 1165
Abstract
Bismuth ferrite (BiFeO3, BFO) is a promising multiferroic material, but its optoelectronic potential is limited by a wide bandgap and charge recombination. Here, we report the sol–gel synthesis of Co-doped BiFeO3/Bi25FeO40 heterostructured nanopowders (x = 0.07, [...] Read more.
Bismuth ferrite (BiFeO3, BFO) is a promising multiferroic material, but its optoelectronic potential is limited by a wide bandgap and charge recombination. Here, we report the sol–gel synthesis of Co-doped BiFeO3/Bi25FeO40 heterostructured nanopowders (x = 0.07, 0.15) alongside pristine BFO to explore Co doping and phase engineering as strategies to enhance their functional properties. Using X-ray diffraction (XRD) with Rietveld refinement, Fourier-transform infrared spectroscopy (FTIR), field-emission scanning electron microscopy (FE-SEM), UV-Vis spectroscopy, and dielectric analysis, we reveal a biphasic structure (rhombohedral R3c and cubic I23 phases) with tuned phase ratios (~73:27 for x = 0.07; ~76:24 for x = 0.15). Co doping induces lattice strain and oxygen vacancies, reducing the bandgap from 1.78 eV in BFO to 1.31 eV in BFO0.15 and boosting visible light absorption. Dielectric measurements show reduced permittivity and altered conduction, driven by [Co2+-V0••] defect dipoles. These synergistic modifications, including phase segregation, defect chemistry, and nanoscale morphology, significantly enhance optoelectronic performance, making these heterostructures compelling for photocatalytic and photovoltaic applications. Full article
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16 pages, 2858 KB  
Article
Triple Design Strategy for Quinoxaline-Based Hole Transport Materials in Flexible Perovskite Solar Cells
by Yuanqiong Lin, Zeyuan Gao, Xiaoshang Zhong, Yinghua Lu, Song Tu and Xin Li
Molecules 2025, 30(5), 1129; https://doi.org/10.3390/molecules30051129 - 28 Feb 2025
Viewed by 1484
Abstract
Molecular design strategies such as noncovalent conformational locks, self-assembly, and D-A molecular skeletons have been extensively used to devise efficient and stable hole transport materials. Nevertheless, most of the existing excellent examples involve only single or dual strategies, and triple strategies remain scarcely [...] Read more.
Molecular design strategies such as noncovalent conformational locks, self-assembly, and D-A molecular skeletons have been extensively used to devise efficient and stable hole transport materials. Nevertheless, most of the existing excellent examples involve only single or dual strategies, and triple strategies remain scarcely reported. Herein, we attempt to develop two quinoxaline-based hole transport materials (DQC-T and DQ-T-QD) through a triple strategy encompassing an S···N noncovalent conformational lock, D-A molecular skeletons, and self-assembly or conjugate engineering. The S···N noncovalent conformational lock formed by thiophene sulfur atoms and quinoxaline nitrogen atoms improves molecular planarity, further inducing the formation of high-quality perovskite films and enhancing hole transport ability; the asymmetric D-A molecular backbone endows the material with a larger dipole moment (μ = 5.80 D) to promote intramolecular charge transfer; and the carboxyl group, methoxy, and sulfur atom establish strong interactions between the NiOx and perovskite layers, including self-assembly and defect passivation, which mitigates the occurrence of detrimental interfacial charge recombination and reactions. Thus, the 2-thiophenecarboxylic acid derivative DQC-T, featuring an asymmetric D-A molecular backbone, exhibits superiority in terms of good interface contact, hole extraction, and transport compared to DQ-T-QD with a D-A-π-A-D type structure. Naturally, the optimal power conversion efficiency of NiOx/DQC-T-based p-i-n flexible perovskite solar cells is 18.12%, surpassing that of NiOx/DQ-T-QD-based devices (16.67%) and NiOx-based devices with or without DQC (a benzoic acid derivative without a noncovalent conformational lock) as co-HTMs (16.75% or 15.52%). Our results reflect the structure–performance relationship well, and provide a referable triple strategy for the design of new hole transport materials. Full article
(This article belongs to the Section Materials Chemistry)
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11 pages, 5412 KB  
Article
Defect Control of Donor Doping on Dielectric Ceramics to Improve the Colossal Permittivity and Temperature Stability
by Wei Wang, Tingting Fan, Songxiang Hu, Jinli Zhang, Xuefeng Zou, Ying Yang, Zhanming Dou, Lin Zhou, Jun Hu, Jing Wang and Shenglin Jiang
Coatings 2024, 14(8), 1024; https://doi.org/10.3390/coatings14081024 - 12 Aug 2024
Cited by 4 | Viewed by 1807
Abstract
As the demand for miniaturization of electronic devices increases, ceramics with an ABO3 structure require further improvement of the dielectric constant with high permittivity. In the present work, Ba1−1.5xBixTiO3 (BB100xT, x = 0.0025, 0.005, [...] Read more.
As the demand for miniaturization of electronic devices increases, ceramics with an ABO3 structure require further improvement of the dielectric constant with high permittivity. In the present work, Ba1−1.5xBixTiO3 (BB100xT, x = 0.0025, 0.005, 0.0075, 0.01) ceramics were prepared via a solid-state reaction process. The effect of Bi doping on dielectric properties of lead-free relaxor ferroelectric BaTiO3-based ceramics was studied. The results showed that both colossal permittivity (37,174) and a temperature stability of TCC ≤ ±15% (−27–141 °C) were achieved in BB100xT ceramics at x = 0.5%. The A-site donor doping produces A-site vacancies, a larger space for Ti4+, and fluctuation of the component, which is partially responsible for the high permittivity and responsible for the temperature stability. Meanwhile, the contribution of defect dipoles, and IBLC and SBLC effects to polarization leads to the colossal permittivity. The formation of a liquid phase during sintering promotes mass transfer when the doping content is higher than 0.5%. This work benefits the exploration of novel multilayer ceramic capacitors with colossal permittivity and temperature stability via defect engineering. Full article
(This article belongs to the Special Issue High-Performance Dielectric Ceramic for Energy Storage Capacitors)
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10 pages, 3413 KB  
Article
High-Efficiency Vertical-Chip Micro-Light-Emitting Diodes via p-GaN Optimization and Surface Passivation
by Yizhou Qian, En-Lin Hsiang, Yu-Hsin Huang, Kuan-Heng Lin and Shin-Tson Wu
Crystals 2024, 14(6), 503; https://doi.org/10.3390/cryst14060503 - 25 May 2024
Cited by 9 | Viewed by 3608
Abstract
Micro-LEDs have found widespread applications in modular large-screen TVs, automotive displays, and high-resolution-density augmented reality glasses. However, these micron-sized LEDs experience a significant efficiency reduction due to the defects originating from the dry etching process. By controlling the current distribution via engineering the [...] Read more.
Micro-LEDs have found widespread applications in modular large-screen TVs, automotive displays, and high-resolution-density augmented reality glasses. However, these micron-sized LEDs experience a significant efficiency reduction due to the defects originating from the dry etching process. By controlling the current distribution via engineering the electrode size, electrons will be less concentrated in the defect region. In this work, we propose a blue InGaN/GaN compound parabolic concentrator micro-LED with a metallic sidewall to boost efficiency by combining both an optical dipole cloud model and electrical TCAD (Technology Computer-Aided Design) model. By merely modifying the p-GaN contact size, the external quantum efficiency (EQE) can be improved by 15.6%. By further optimizing the passivation layer thickness, the EQE can be boosted by 52.1%, which helps enhance the display brightness or lower power consumption. Full article
(This article belongs to the Section Organic Crystalline Materials)
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13 pages, 6242 KB  
Article
Improved Energy Storage Density and Efficiency of Nd and Mn Co-Doped Ba0.7Sr0.3TiO3 Ceramic Capacitors Via Defect Dipole Engineering
by Hyunsu Choi, Srinivas Pattipaka, Yong Hoon Son, Young Min Bae, Jung Hwan Park, Chang Kyu Jeong, Han Eol Lee, Sung-Dae Kim, Jungho Ryu and Geon-Tae Hwang
Materials 2023, 16(20), 6753; https://doi.org/10.3390/ma16206753 - 18 Oct 2023
Cited by 12 | Viewed by 2839
Abstract
In this paper, we investigate the structural, microstructural, dielectric, and energy storage properties of Nd and Mn co-doped Ba0.7Sr0.3TiO3 [(Ba0.7Sr0.3)1−xNdxTi1−yMnyO3 (BSNTM) ceramics ( [...] Read more.
In this paper, we investigate the structural, microstructural, dielectric, and energy storage properties of Nd and Mn co-doped Ba0.7Sr0.3TiO3 [(Ba0.7Sr0.3)1−xNdxTi1−yMnyO3 (BSNTM) ceramics (x = 0, 0.005, and y = 0, 0.0025, 0.005, and 0.01)] via a defect dipole engineering method. The complex defect dipoles (MnTiVO) and (MnTiVO) between acceptor ions and oxygen vacancies capture electrons, enhancing the breakdown electric field and energy storage performances. XRD, Raman, spectroscopy, XPS, and microscopic investigations of BSNTM ceramics revealed the formation of a tetragonal phase, oxygen vacancies, and a reduction in grain size with Mn dopant. The BSNTM ceramics with x = 0.005 and y = 0 exhibit a relative dielectric constant of 2058 and a loss tangent of 0.026 at 1 kHz. These values gradually decreased to 1876 and 0.019 for x = 0.005 and y = 0.01 due to the Mn2+ ions at the Ti4+- site, which facilitates the formation of oxygen vacancies, and prevents a decrease in Ti4+. In addition, the defect dipoles act as a driving force for depolarization to tailor the domain formation energy and domain wall energy, which provides a high difference between the maximum polarization of Pmax and remnant polarization of PrP = 10.39 µC/cm2). Moreover, the complex defect dipoles with optimum oxygen vacancies in BSNTM ceramics can provide not only a high ΔP but also reduce grain size, which together improve the breakdown strength from 60.4 to 110.6 kV/cm, giving rise to a high energy storage density of 0.41 J/cm3 and high efficiency of 84.6% for x = 0.005 and y = 0.01. These findings demonstrate that defect dipole engineering is an effective method to enhance the energy storage performance of dielectrics for capacitor applications. Full article
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29 pages, 81207 KB  
Review
Recent Advances in In Situ/Operando Surface/Interface Characterization Techniques for the Study of Artificial Photosynthesis
by Huiqiang Liang, Ziyuan Yan and Guosong Zeng
Inorganics 2023, 11(1), 16; https://doi.org/10.3390/inorganics11010016 - 29 Dec 2022
Cited by 14 | Viewed by 5713
Abstract
(Photo-)electrocatalytic artificial photosynthesis driven by electrical and/or solar energy that converts water (H2O) and carbon dioxide (CO2) into hydrogen (H2), carbohydrates and oxygen (O2), has proven to be a promising and effective route for producing [...] Read more.
(Photo-)electrocatalytic artificial photosynthesis driven by electrical and/or solar energy that converts water (H2O) and carbon dioxide (CO2) into hydrogen (H2), carbohydrates and oxygen (O2), has proven to be a promising and effective route for producing clean alternatives to fossil fuels, as well as for storing intermittent renewable energy, and thus to solve the energy crisis and climate change issues that we are facing today. Basic (photo-)electrocatalysis consists of three main processes: (1) light absorption, (2) the separation and transport of photogenerated charge carriers, and (3) the transfer of photogenerated charge carriers at the interfaces. With further research, scientists have found that these three steps are significantly affected by surface and interface properties (e.g., defect, dangling bonds, adsorption/desorption, surface recombination, electric double layer (EDL), surface dipole). Therefore, the catalytic performance, which to a great extent is determined by the physicochemical properties of surfaces and interfaces between catalyst and reactant, can be changed dramatically under working conditions. Common approaches for investigating these phenomena include X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), scanning probe microscopy (SPM), wide angle X-ray diffraction (WAXRD), auger electron spectroscopy (AES), transmission electron microscope (TEM), etc. Generally, these techniques can only be applied under ex situ conditions and cannot fully recover the changes of catalysts in real chemical reactions. How to identify and track alterations of the catalysts, and thus provide further insight into the complex mechanisms behind them, has become a major research topic in this field. The application of in situ/operando characterization techniques enables real-time monitoring and analysis of dynamic changes. Therefore, researchers can obtain physical and/or chemical information during the reaction (e.g., morphology, chemical bonding, valence state, photocurrent distribution, surface potential variation, surface reconstruction), or even by the combination of these techniques as a suite (e.g., atomic force microscopy-based infrared spectroscopy (AFM-IR), or near-ambient-pressure STM/XPS combined system (NAP STM-XPS)) to correlate the various properties simultaneously, so as to further reveal the reaction mechanisms. In this review, we briefly describe the working principles of in situ/operando surface/interface characterization technologies (i.e., SPM and X-ray spectroscopy) and discuss the recent progress in monitoring relevant surface/interface changes during water splitting and CO2 reduction reactions (CO2RR). We hope that this review will provide our readers with some ideas and guidance about how these in situ/operando characterization techniques can help us investigate the changes in catalyst surfaces/interfaces, and further promote the development of (photo-)electrocatalytic surface and interface engineering. Full article
(This article belongs to the Special Issue Inorganic Materials for Photoelectrochemical Energy Conversion)
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15 pages, 2846 KB  
Article
Interfacial Dipole poly(2-ethyl-2-oxazoline) Modification Triggers Simultaneous Band Alignment and Passivation for Air-Stable Perovskite Solar Cells
by He Xi, Zhicheng Song, Yonggang Guo, Weijia Zhu, Lisong Ding, Weidong Zhu, Dazheng Chen and Chunfu Zhang
Polymers 2022, 14(13), 2748; https://doi.org/10.3390/polym14132748 - 5 Jul 2022
Cited by 6 | Viewed by 3210
Abstract
To promote the performance of perovskite solar cells (PSCs), its theoretical power conversion efficiency (PCE) and high stability, elaborative defect passivation, and interfacial engineering at the molecular level are required to regulate the optoelectric properties and charge transporting process at the perovskite/hole transport [...] Read more.
To promote the performance of perovskite solar cells (PSCs), its theoretical power conversion efficiency (PCE) and high stability, elaborative defect passivation, and interfacial engineering at the molecular level are required to regulate the optoelectric properties and charge transporting process at the perovskite/hole transport layer (HTL) interfaces. Herein, we introduce for the first time a multifunctional dipole polymer poly(2-ethyl-2-oxazoline) (PEOz) between the perovskite and Spiro-OMeTAD HTL in planar n-i-p PSCs, which advances the PSCs toward both high efficiency and excellent stability by stimulating three beneficial effects. First, the ether–oxygen unshared electron pairs in PEOz chemically react with unsaturated Pb2+ on the perovskite surfaces by forming a strong Pb–O bond, which effectively reduces the uncoordinated defects on the perovskite surfaces and enhances the absorption ability of the resulting PSCs. Second, the dipole induced by PEOz at the perovskite/HTL interface can decrease the HOMO and LUMO level of Spiro-OMeTAD and optimize the band alignment between these layers, thereby suppressing the interfacial recombination and accelerating the hole transport/extraction ability in the cell. Third, the hygroscopic PEOz thin film can protect perovskite film from water erosion by absorbing the water molecules before perovskite does. Finally, the PEOz-modified PSC exhibits an optimized PCE of 21.86%, with a high short-circuit current density (Jsc) of 24.88 mA/cm2, a fill factor (FF) of 0.79, and an open-circuit voltage (Voc) of 1.11 V. The unencapsulated devices also deliver excellent operation stability over 300 h in an ambient atmosphere with a humidity of 30~40% and more than 10 h under thermal stress. Full article
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