ChemPhysMater最新文献

High-performance alkaline aqueous zinc battery enabled by nickel-cobalt-tellurium materials 采用镍钴碲材料的高性能碱性锌水电池

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.06.005

引用次数: 0

Impact of doping and hydrostatic pressure on structural, electronic, optical, and mechanical properties of novel double halide perovskite Cs2LiGaBr6 掺杂和静水压力对新型双卤化物包晶 Cs2LiGaBr6 的结构、电子、光学和机械特性的影响

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.06.006

{"title":"Impact of doping and hydrostatic pressure on structural, electronic, optical, and mechanical properties of novel double halide perovskite Cs2LiGaBr6","authors":"","doi":"10.1016/j.chphma.2024.06.006","DOIUrl":"10.1016/j.chphma.2024.06.006","url":null,"abstract":"<div><div>The emergence of lead-free halide double perovskites exhibiting bandgaps within the visible spectrum represents a substantial advancement in engineering environmentally benign perovskite solar cells. In this work, we investigated the structural, optical, electronic, and mechanical properties of Cs-based lead-free Cs<sub>2</sub>LiGaBr<sub>6</sub> double halide perovskites with Mn and Cr doping under hydrostatic pressure ranging from 2 to 80 GPa using density functional theory (DFT). The introduction of dopants consistently alters the lattice parameters because of the mismatch in atomic radii, whereas increasing the pressure leads to a reduction in these constants. All the studied Cs<sub>2</sub>LiGaBr<sub>6</sub> compounds exhibited direct band gaps, which increased slightly with doping. This is attributed to the modulation of electronic states by dopant-related defect levels. The bandgap variation under pressure is primarily attributed to changes in the quantum confinement effects induced by compressive strain. Analysis of the density of states and optical properties revealed enhanced absorption in the visible spectrum for the doped compositions, and in the UV spectrum under pressure. The study of mechanical stability confirms the ductile nature of both the doped and pristine compounds under pressure, underscoring their suitability for thin film production. This study contributes to the understanding of sustainable alternatives for perovskite optoelectronic applications, emphasizing Cs<sub>2</sub>LiGaBr<sub>6</sub>'s potential under diverse conditions and dopant influences.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Application of covalent organic frameworks as electrode materials for supercapacitors 共价有机框架作为超级电容器电极材料的应用

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.08.002

{"title":"Application of covalent organic frameworks as electrode materials for supercapacitors","authors":"","doi":"10.1016/j.chphma.2024.08.002","DOIUrl":"10.1016/j.chphma.2024.08.002","url":null,"abstract":"<div><div>Supercapacitors have garnered significant attention due to their superior power density, excellent cycle stability, and fast charge/discharge rates. The properties of the electrode materials determine the charge storage performance of supercapacitors. Covalent organic frameworks (COFs) are a novel class of crystalline porous polymer materials with uniform nanoscale pores, large specific surface areas, and tunable redox-active groups within the framework, which can be tuned to suit specific applications. They have flexible molecular designs and synthetic strategies, demonstrating their strong application potential in the field of energy storage. Most COFs exhibit poor inherent conductivity and low utilization of active sites, resulting in incomplete electrochemical performance. Hybrid systems can be developed by incorporating redox-active groups, hydrogen bonding, or combining COFs with other materials to improve the energy storage performance of COFs materials. In this review article, the background of COFs is summarized, including a brief introduction, design strategy, and synthesis methods. It also discusses their applications in supercapacitors and is categorized into: pristine COFs, modified COFs, and COF matrix composites. Finally, the review addresses the challenges that remain for the practical application of these materials in supercapacitors.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142532397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical study on the efficiency of new organic dyes based on (E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole as dye-sensitized solar cell sensitizers 基于 (E)-2-(2-(噻吩-3-基)乙烯基)-1,1′-联吡咯的新型有机染料作为染料敏化太阳能电池敏化剂的效率理论研究

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.06.008

{"title":"Theoretical study on the efficiency of new organic dyes based on (E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole as dye-sensitized solar cell sensitizers","authors":"","doi":"10.1016/j.chphma.2024.06.008","DOIUrl":"10.1016/j.chphma.2024.06.008","url":null,"abstract":"<div><div>Dye-sensitized solar cells (DSSCs) have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production, light weight, applicability to the development of flexible photovoltaic devices, and use of abundant and inexpensive materials, including advantageous metal-free organic dyes. In this context, as a continuation of our work on DSSCs, a theoretical examination using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) was conducted to evaluate the photovoltaic performance of eight new organic dyes. Each dye contains an electron donor group ((<em>E</em>)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole), an electron acceptor group (cyanoacrylic acid (CCA)), and four auxiliary donor/acceptor groups, i.e., 3,4-ethylenedioxythiophene (EDOT), furan/benzothiadiazole (BTZ), diketopyrrolopyrrole (DPP) linked to π-conjugated bridges such as styrene or thiophene. We calculated several parameters for each dye, including <em>E</em><sub>HOMO</sub>, <em>E</em><sub>LUMO</sub>, <em>E</em><sub>gap</sub>, <em>λ</em><sub>max</sub>, <em>E</em><sub>ex</sub>, pen-circuit photovoltage (<em>V</em><sub>OC</sub>), light harvesting efficiency (<em>LHE</em>), regeneration driving force (Δ<em>G</em><sub>reg</sub>), electron injection driving force (Δ<em>G</em><sub>inject</sub>), and excitation lifetime (<em>τ</em>) to determine the photovoltaic efficiency of each dye. The results showed that the new dyes exhibited good performance and remarkable energy-conversion efficiencies. Additionally, all investigated dyes posed as promising candidates for the generation of effective DSSC sensitizers, particularly M<sub>6</sub>, which contained a styrene-linked EDOT auxiliary donor group.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141851530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A first look at the formation of PEO-PDA coatings on 3D titanium 三维钛上 PEO-PDA 涂层的形成初探

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.07.002

引用次数: 0

Swollen hydrogel nanotechnology: Advanced applications of the rudimentary swelling properties of hydrogels 膨胀水凝胶纳米技术：水凝胶基本溶胀特性的高级应用

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.07.006

{"title":"Swollen hydrogel nanotechnology: Advanced applications of the rudimentary swelling properties of hydrogels","authors":"","doi":"10.1016/j.chphma.2024.07.006","DOIUrl":"10.1016/j.chphma.2024.07.006","url":null,"abstract":"<div><div>Hydrogels, which are three-dimensional networks of crosslinked hydrophilic polymers, have become crucial for various advanced applications owing to their exceptional water absorption and swelling properties. This review explores the applications of hydrogels based on their unique swelling properties, beyond their application in traditional drug delivery, focusing on atmospheric water harvesting, hydrogel actuator, expansion microscopy (ExM), and 3D nanofabrication through controlled deswelling. We first discuss the factors influencing hydrogel swelling, such as network size and polymer properties. Next, we explore the mechanisms underlying hydrogel swelling, emphasizing the interplay between various forces. Hydrogel swelling enables ExM for super-resolution imaging of biological tissues, while controlled deswelling of hydrogels facilitates the creation of intricate 3D structures with nanoscale precision—a breakthrough for additive manufacturing techniques. Despite these advantages, challenges still remain. We conclude this review by emphasizing the need for interdisciplinary research to address these limitations and unlock the full potential of the hydrogel technology. The future of hydrogel research holds promise for revolutionary contributions to environmental science, robotics, and biomedical imaging.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Anisotropic etching of 2D layered materials 二维层状材料的各向异性蚀刻

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.07.001

引用次数: 0

Nitrogen-doped carbon dots as efficient turn-on fluorescent probe for assay of organophosphorus pesticides 掺氮碳点作为高效开启荧光探针用于检测有机磷农药

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.07.003

引用次数: 0

Detection of a glass fiber-reinforced polymer with defects by terahertz computed tomography 通过太赫兹计算机断层扫描检测存在缺陷的玻璃纤维增强聚合物

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.07.004

{"title":"Detection of a glass fiber-reinforced polymer with defects by terahertz computed tomography","authors":"","doi":"10.1016/j.chphma.2024.07.004","DOIUrl":"10.1016/j.chphma.2024.07.004","url":null,"abstract":"<div><div>Terahertz (THz) computed tomography (THz CT) exhibits the potential to provide a wealth of data, surpassing that of THz tomographic imaging in applications such as detecting embedded defects, particularly defect evolution within a glass fiber-reinforced polymer. To realize high-resolution THz CT, a systematic approach guided by wave propagation simulation was employed. First, the front wave of the THz beam was fine-tuned to realize a beam diameter of <2 mm. To mitigate the strong refractive effect and minimize Fresnel reflection loss, a refractive-index-matching material was fabricated and utilized as a rounded enclosure for samples with sharp corners. To further improve the reconstruction resolution, a flat surface enclosure was applied to collect all incident beams at the detector. To realize comparable results to those of full-angle CT, a limited-angle CT approach was implemented, and the frequency range 0.1–3 THz was used in the image reconstruction study. The experimental and simulated images were used to validate the findings, and conductive and non-conductive defects measuring 200 µm were successfully visualized. Additionally, a custom-built user interface enabled us to visualize the field spatial distribution of the THz beam with respect to frequency.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141846039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Rare-earth praseodymium-substituted Bi5Ti3FeO15 exhibiting enhanced piezoelectric properties for high-temperature application 稀土镨取代的 Bi5Ti3FeO15 在高温应用中表现出更强的压电特性

ChemPhysMater Pub Date : 2024-10-01 DOI: 10.1016/j.chphma.2024.06.007

{"title":"Rare-earth praseodymium-substituted Bi5Ti3FeO15 exhibiting enhanced piezoelectric properties for high-temperature application","authors":"","doi":"10.1016/j.chphma.2024.06.007","DOIUrl":"10.1016/j.chphma.2024.06.007","url":null,"abstract":"<div><div>Owing to their exceptional piezoelectric effects, piezoelectric materials play a crucial role in high-end technologies and contribute significantly to the national economy. Bismuth layer-structured ferroelectrics (BLSFs) possess high Curie temperatures, making them a focal point of research in high-temperature piezoelectric sensor devices. However, their poor piezoelectric performance and low direct-current (DC) electrical resistivity hinder their effective deployment in high-temperature applications. To overcome these shortcomings, we employed composition optimization by partially substituting bismuth ions with rare-earth praseodymium ions. This approach enhances the piezoelectric performance and improves the DC electrical resistivity by preventing the loss of volatile bismuth ions and stabilizing the bismuth oxide layer (Bi<sub>2</sub>O<sub>2</sub>)<sup>2+</sup>, thereby reducing the concentration of oxygen vacancies. Consequently, we achieved a large piezoelectric constant <em>d</em><sub>33</sub> of 23.5 pC/N in praseodymium-substituted Bi<sub>5</sub>Ti<sub>3</sub>FeO<sub>15</sub>, which is three times higher than that of pure Bi<sub>5</sub>Ti<sub>3</sub>FeO<sub>15</sub> (7.1 pC/N), along with a high Curie temperature <em>T</em><sub>C</sub> of 778 °C. Additionally, the optimal composition of 4 mol% praseodymium-substituted Bi<sub>5</sub>Ti<sub>3</sub>FeO<sub>15</sub> exhibits good thermal stability of electromechanical coupling characteristics up to 300 °C. This study holds promise for a wide array of high-temperature piezoelectric applications and has the potential to accelerate the development of high-temperature piezoelectric sensor technologies.</div></div>","PeriodicalId":100236,"journal":{"name":"ChemPhysMater","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142531910","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0