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Unveiling the Structural Evolution of Europium-Doped Boron Clusters: From Half Sandwich to a Novel 22-Coordinate Molecular Drum 揭示掺铕硼团簇的结构演变:从半三明治到新型22坐标分子鼓。
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-08-04 DOI: 10.1002/cphc.202500121
Sha Guo, Zhao Liu, Zun Xie, Ying Liu, Jing Wang
{"title":"Unveiling the Structural Evolution of Europium-Doped Boron Clusters: From Half Sandwich to a Novel 22-Coordinate Molecular Drum","authors":"Sha Guo,&nbsp;Zhao Liu,&nbsp;Zun Xie,&nbsp;Ying Liu,&nbsp;Jing Wang","doi":"10.1002/cphc.202500121","DOIUrl":"10.1002/cphc.202500121","url":null,"abstract":"<p>In recent years, lanthanide-doped boron clusters have attracted considerable attention. However, the structural evolution and stability of medium-sized boron clusters doped with Eu atoms remain largely unknown. In this study, a combination of particle swarm optimization and density functional theory is employed to systematically investigate the structural evolution and stability of Eu-doped boron clusters, EuB<sub><i>n</i></sub> (<i>n</i> = 1–24). The results show that the most stable configurations of the EuB<sub><i>n</i></sub> clusters transitioned from planar geometries to half-sandwich molecular structures as the cluster size increased. Furthermore, for larger cluster sizes, such as <i>n</i> = 18, 20, and 22, the lowest-energy configurations transitioned to tubular and drum-type molecules featuring double B rings. Notably, the EuB<sub>22</sub> cluster has been identified as a twenty-two-coordinate complex, which is the highest coordination number achieved in lanthanide-doped boron-cluster chemistry. The research not only uncovers the structural evolution of Eu-doped boron clusters but also delves into their electronic characteristics, offering valuable insights into the chemistry of rare-earth-element-doped boron clusters.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 19","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144783620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Structure of Novel Pyrimidine-Thioethers: Structural Effects on Reactivity along with an Unpredicted Dimethylamination Reaction 新型嘧啶-硫醚的合成和结构:结构对反应活性的影响以及不可预测的二甲层化反应。
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-08-04 DOI: 10.1002/cphc.202500308
Inês C. C. Costa, Luís M. T. Frija, André F. Augusto, José A. Paixão, Maria L. S. Cristiano
{"title":"Synthesis and Structure of Novel Pyrimidine-Thioethers: Structural Effects on Reactivity along with an Unpredicted Dimethylamination Reaction","authors":"Inês C. C. Costa,&nbsp;Luís M. T. Frija,&nbsp;André F. Augusto,&nbsp;José A. Paixão,&nbsp;Maria L. S. Cristiano","doi":"10.1002/cphc.202500308","DOIUrl":"10.1002/cphc.202500308","url":null,"abstract":"<p>Buchwald–Hartwig reactions have been in the spotlight over the past years due to their usefulness in creating a wide range of chemical skeletons applied in drug discovery. Aminopyrimidines are heterocyclic structures with significant biological relevance and compounds bearing the amino- and diaminopyrimidine motifs have been associated with antiviral, antibacterial, antiparasitic, antifungal, anticancer, and anti-inflammatory properties. Given the notable status of aminopyrimidines in the design of target-specific drug candidates, the synthesis and structure of four aminopyrimidine-arylsulfide conjugates (<b>3</b>, <b>4</b>, <b>5</b>, and <b>6</b>) are reported that are designed to inhibit trypanothione reductase, a key enzyme in the redox pathway of trypanosomatids. When applying the Buchwald–Hartwig synthetic approach, the formation of different products is witnessed by altering the reaction conditions, observing that regioselectivity is conditioned by reaction time and by Boc-protection of the starting 2,6-dichloropyrimidin-4-amine. The electron-withdrawing character of the protecting group appears to increase the susceptibility of the pyrimidine at C2 for further reaction with the solvent, DMF, yielding the corresponding diaminopyrimidine-based conjugates. The crystal structures of the novel aminopyrimidine-arylsulfide conjugate and their Boc-protected 2,6-dichloropyrimidin-4-amine precursors are disclosed and discussed.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 18","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144783619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
UV–Vis Spectra of Carbonic Acid: Rationalizing Experimental Redshifts between Monomer and Bulk based on (H2CO3)n Calculations 碳酸的紫外可见光谱:基于(H2CO3)n计算的单体和体间实验红移的合理化
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-08-04 DOI: 10.1002/cphc.202500282
Dennis F. Dinu, Bastian Klein, Chaojiang Zhang, Radu A. Talmazan, Thomas Loerting, Hinrich Grothe, Ralf I. Kaiser, Maren Podewitz
{"title":"UV–Vis Spectra of Carbonic Acid: Rationalizing Experimental Redshifts between Monomer and Bulk based on (H2CO3)n Calculations","authors":"Dennis F. Dinu,&nbsp;Bastian Klein,&nbsp;Chaojiang Zhang,&nbsp;Radu A. Talmazan,&nbsp;Thomas Loerting,&nbsp;Hinrich Grothe,&nbsp;Ralf I. Kaiser,&nbsp;Maren Podewitz","doi":"10.1002/cphc.202500282","DOIUrl":"10.1002/cphc.202500282","url":null,"abstract":"<p>The UV–Vis spectra of H<sub>2</sub>CO<sub>3</sub> are investigated in a combined experimental and theoretical approach. A sample of solid H<sub>2</sub>CO<sub>3</sub>, prepared by electron irradiation of water–carbon dioxide ice, shows characteristics of both amorphous and crystalline H<sub>2</sub>CO<sub>3</sub> in the infrared spectrum. To rationalize the experimentally observed redshift in the UV–Vis spectra between monomer and bulk H<sub>2</sub>CO<sub>3</sub>, a systematic computational study is devised using time-dependent density functional theory. H<sub>2</sub>CO<sub>3</sub> is investigated from the monomer to (H<sub>2</sub>CO<sub>3</sub>)<sub>n</sub> clusters, with n up to 66; in addition regular oligomer arrangements derived from previously proposed ambient-pressure H<sub>2</sub>CO<sub>3</sub> crystal structures are also examined. The calculations explain the UV–Vis absorption of solid carbonic acid, which is redshifted by ≈2 eV and ≈5 eV compared to the experimentally observed adiabatic ionization energy of the H<sub>2</sub>CO<sub>3</sub> monomer. It is highlighted how these shifts emerge due to 1) increasing cluster size, 2) nonplanar arrangements, and 3) noncovalent interactions between H<sub>2</sub>CO<sub>3</sub> chains and sheets. The study aims to establish spectrum-to-structure relationships and serves as computational reference data for astrochemical applications in the absence of experimental laboratory data of H<sub>2</sub>CO<sub>3</sub> oligomers.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 18","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202500282","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144783621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Accurate and Rapid Ranking of Protein–Ligand Binding Affinities Using Density Matrix Fragmentation and Physics-Informed Machine Learning Dispersion Potentials 利用密度矩阵碎片和物理信息的机器学习分散势准确快速地排列蛋白质-配体结合亲和力。
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-08-04 DOI: 10.1002/cphc.202500094
Ka Un Lao, Danyang Wang
{"title":"Accurate and Rapid Ranking of Protein–Ligand Binding Affinities Using Density Matrix Fragmentation and Physics-Informed Machine Learning Dispersion Potentials","authors":"Ka Un Lao,&nbsp;Danyang Wang","doi":"10.1002/cphc.202500094","DOIUrl":"10.1002/cphc.202500094","url":null,"abstract":"<p>The generalized many-body expansion for building density matrices (GMBE-DM), truncated at the one-body level and combined with a purification scheme, is applied to rank protein–ligand binding affinities across two cyclin-dependent kinase 2 (CDK2) datasets and one Janus kinase 1 (JAK1) dataset, totaling 28 ligands. This quantum fragmentation-based method achieves strong correlation with experimental binding free energies (<i>R</i><sup>2</sup> = 0.84), while requiring less than 5 min per complex without extensive parallelization, making it highly efficient for rapid drug screening and lead prioritization. In addition, our physics-informed, machine learning-corrected dispersion potential (D3-ML) demonstrates even stronger ranking performance (<i>R</i><sup>2</sup> = 0.87), effectively capturing binding trends through favorable cancelation of non-dispersion, solvation, and entropic contributions, emphasizing the central role of dispersion interactions in protein–ligand binding. With sub-second runtime per complex, D3-ML offers exceptional speed and accuracy, making it ideally suited for high-throughput virtual screening. By comparison, the deep learning model Sfcnn shows lower transferability across datasets (<i>R</i><sup>2</sup> = 0.57), highlighting the limitations of broadly trained neural networks in chemically diverse systems. Together, these results establish GMBE-DM and D3-ML as robust and scalable tools for protein–ligand affinity ranking, with D3-ML emerging as a particularly promising candidate for large-scale applications in drug discovery.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 19","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202500094","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144783617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Front Cover: Molecular Dynamics Simulations of Betaine-Based Ionic Liquids: A Comparative Study of Scaled Versus Full Charge Model (ChemPhysChem 15/2025) 封面:甜菜碱离子液体的分子动力学模拟:缩放和满电荷模型的比较研究(chemphysichem 15/2025)
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-08-04 DOI: 10.1002/cphc.70060
Sonia Yadav, Anurag Prakash Sunda
{"title":"Front Cover: Molecular Dynamics Simulations of Betaine-Based Ionic Liquids: A Comparative Study of Scaled Versus Full Charge Model (ChemPhysChem 15/2025)","authors":"Sonia Yadav,&nbsp;Anurag Prakash Sunda","doi":"10.1002/cphc.70060","DOIUrl":"10.1002/cphc.70060","url":null,"abstract":"<p><b>The Front Cover</b> shows how molecular dynamics simulations reveal the influence of partial atomic charges on transport properties in betaine-based biocompatible ionic liquids, and spatial density maps illustrate the significance of the quaternary ammonium head and ester group in the tail of [C4BET] cations for the anion distribution. More information can be found in the Research Article by S. Yadav and A. P. Sunda (DOI: 10.1002/cphc.202500139).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 15","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.70060","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144773570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Alcoholic Compounds–Physical Properties and Classification Categories, Including Monohydric, Dihydric, Polyhydric and Carbohydrate Derivatives 醇类化合物-物理性质和分类类别,包括单水化合物、双水化合物、多水化合物和碳水化合物衍生物。
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-08-04 DOI: 10.1002/cphc.202500063
Stefan Spange, Lysann Kaßner, Thomas Günter Mayerhöfer
{"title":"Alcoholic Compounds–Physical Properties and Classification Categories, Including Monohydric, Dihydric, Polyhydric and Carbohydrate Derivatives","authors":"Stefan Spange,&nbsp;Lysann Kaßner,&nbsp;Thomas Günter Mayerhöfer","doi":"10.1002/cphc.202500063","DOIUrl":"10.1002/cphc.202500063","url":null,"abstract":"<p>The relationships between molar mass (<i>M</i>), density (<i>ρ</i>), relative static permittivity (<i>ε</i><sub>r</sub>), and refractive index (<span></span><math></math>) of alcohol derivatives are investigated. It is important to determine the partial molar concentration of hydroxyl groups (<i>N</i><sub>OH</sub>) and the partial molar concentration of C<span></span>H bonds (<i>N</i><sub>C<span></span>H</sub>) and their effect on the physical properties of <i>ε</i><sub>r</sub> and <span></span><math></math> with reference to the Clausius–Mossotti and Lorentz–Lorenz relationships. Unlike <i>ε</i><sub>r</sub>, the <span></span><math></math> is a crucial physical criterion for the reliability of the approach. Individual correlations of <span></span><math></math> with <i>N</i><sub>C<span></span>H</sub> or <i>N</i><sub>O<span></span>H</sub> are recognized for mono-, di-, tri-, tetra-, and polyhydric alcohol derivatives and carbohydrates. When the number of OH groups per molecule exceeds four, nonlinear effects come into play, probably due to polarization effects of the OH group network. The <span></span><math></math> of carbohydrates is largely determined by the <i>N</i><sub>C<span></span>H</sub> value. Relationships of the empirical <i>E</i><sub>T</sub>(30) polarity parameter of polyhydric alcohols, aqueous carbohydrate solutions, solvent mixtures, and polymers <i>ε</i><sub>r</sub> are demonstrated.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 18","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202500063","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144783618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recent Advances in Covalent Organic Frameworks for Lithium–Sulfur Batteries: Applications in Cathodes and Separators 锂硫电池共价有机骨架的研究进展:在阴极和隔膜中的应用。
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-07-28 DOI: 10.1002/cphc.202500315
Yang-Jie Wang, Hai-Xin Li, Jun-Jie Zhang, Jin-Liang Zhuang
{"title":"Recent Advances in Covalent Organic Frameworks for Lithium–Sulfur Batteries: Applications in Cathodes and Separators","authors":"Yang-Jie Wang,&nbsp;Hai-Xin Li,&nbsp;Jun-Jie Zhang,&nbsp;Jin-Liang Zhuang","doi":"10.1002/cphc.202500315","DOIUrl":"10.1002/cphc.202500315","url":null,"abstract":"<p>Lithium–sulfur batteries (LSBs) have attracted significant attention due to their high theoretical energy density and cost-effectiveness. However, their practical application is hindered by issues such as the shuttle effect of lithium polysulfides (LiPSs), sluggish redox kinetics, and the insulating nature of sulfur. Covalent organic frameworks (COFs) have emerged as a promising class of porous crystalline materials for enhancing the performance of LSBs due to their tunable structures, high surface areas, and well-defined pore environments. This review systematically summarizes the latest progress in COF-based materials for LSBs, focusing on their applications in cathodes and functional separators. For cathodes, COFs and their derived composites serve as sulfur hosts, leveraging their high surface area and functionalized pore structures to immobilize LiPSs and facilitate sulfur utilization. In separators, COFs and COF-based composites enable efficient suppression of LiPSs migration through physical confinement, chemical adsorption, and catalytic acceleration of sulfur species transformation. Despite these advancements, the practical application of COFs either as host or functional separators faces challenges such as intrinsic low conductivity, structural stability, and large-scale synthesis. Finally, the challenges and perspectives are provided regarding the future design of COF-based cathodes and functional separators for high-performance LSBs.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 19","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144728318","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Probing Self-Association of (+)-Catechin Coupled with Hydrogen-Deuterium Exchange by Solution NMR Spectroscopy 溶液核磁共振光谱法探测(+)-儿茶素与氢-氘交换的自结合。
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-07-28 DOI: 10.1002/cphc.202500325
Giacomo Zuccon, Edoardo Longo, Vitali Tugarinov, Emanuele Boselli, Alberto Ceccon
{"title":"Probing Self-Association of (+)-Catechin Coupled with Hydrogen-Deuterium Exchange by Solution NMR Spectroscopy","authors":"Giacomo Zuccon,&nbsp;Edoardo Longo,&nbsp;Vitali Tugarinov,&nbsp;Emanuele Boselli,&nbsp;Alberto Ceccon","doi":"10.1002/cphc.202500325","DOIUrl":"10.1002/cphc.202500325","url":null,"abstract":"<p>Flavan-3-ols, a subclass of flavonoids found in tea, wine, and other plant-derived foods, exhibit potent antioxidant activity and contribute to various health benefits. Their ability to self-associate into supramolecular structures influences their stability, bioavailability, and function in complex matrices. In this study, we investigate the hydrogen–deuterium (H/D) exchange kinetics at the C6 and C8 positions on the A-ring of (+)-catechin, a widely occurring flavan-3-ol, using <sup>1</sup>H nuclear magnetic resonance spectroscopy. At low concentrations, the exchange follows a two-step pseudo-first-order mechanism, with slightly faster deuteration at C6 than at C8 under physiological conditions (298 K, pD 6). Unexpectedly, higher catechin concentrations lead to accelerated exchange rates, not attributable to pD variation but rather to reversible self-association. Through analysis of exchange-induced chemical shift changes (<span></span><math></math>, Carr–Purcell–Meiboom–Gill (CPMG) relaxation dispersion data, and peak intensity time courses, this study characterizes a weak, transient monomer–dimer equilibrium (lifetime ≈ milliseconds). Importantly, the deuteration rate within the dimer is up to 170-fold faster than in the monomer. These findings uncover a previously unrecognized role of transient self-assembly in modulating the reactivity of polyphenols in solution and underscore the relevance of H/D exchange at carbon centers as a sensitive probe for supramolecular dynamics in polyphenolic systems.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 19","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144728317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Self-Organization of 2D and 3D Metamaterials in Nematic Liquid Crystals 向列液晶中二维和三维超材料的自组织。
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-07-28 DOI: 10.1002/cphc.202500272
Anu Koviloor Manian, Jayasri Dontabhaktuni
{"title":"Self-Organization of 2D and 3D Metamaterials in Nematic Liquid Crystals","authors":"Anu Koviloor Manian,&nbsp;Jayasri Dontabhaktuni","doi":"10.1002/cphc.202500272","DOIUrl":"10.1002/cphc.202500272","url":null,"abstract":"<p>Liquid crystals (LCs) are a fascinating class of materials with anisotropic optical and dielectric properties making them ideal candidates for forming self-organized 2D and 3D photonic structures. They form a versatile medium to support self-organization of structures into periodic, aperiodic, and quasiperiodic structures in 2D and 3D. Key driving forces behind self-organization in LCs include elastic distortions, surface anchoring, and external fields. External stimuli such as electric or magnetic fields, temperature gradients, or light irradiation can reorient LC molecules, providing dynamic control over the self-assembled structures. Hence, these structures interact with incoming light, enabling applications in tunable photonic devices. These photonic structures, particularly in the subdiffraction limit, called as metamaterials, give rise to unprecedented control of light. Metamaterials and their novel applications as well as self-assembly in LCs are well-reviewed subjects. However, there are very few articles on burgeoning and novel field of LC-integrated metamaterials, which is a subject of interest in the current article. In this article, we provide an extensive review of nematic LC-based metasurfaces giving rise to advanced functionalities of light manipulation such as beam steering, light detection and ranging, holography, sensing, and multifunctional and reconfigurable optoelectronic devices.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 17","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144728319","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Strain-Tunable Band Alignment and Photoelectric Properties of CaAl2S4/InGaSe2 van der Waals Heterostructure CaAl2S4/InGaSe2范德华异质结构的应变可调谐带对准和光电性质
IF 2.2 3区 化学
Chemphyschem Pub Date : 2025-07-25 DOI: 10.1002/cphc.202500281
Weiqi Fu, Yicheng Wang, Xing Xu, Yipeng Zhao, Liang Ma, Shiqing Tang
{"title":"Strain-Tunable Band Alignment and Photoelectric Properties of CaAl2S4/InGaSe2 van der Waals Heterostructure","authors":"Weiqi Fu,&nbsp;Yicheng Wang,&nbsp;Xing Xu,&nbsp;Yipeng Zhao,&nbsp;Liang Ma,&nbsp;Shiqing Tang","doi":"10.1002/cphc.202500281","DOIUrl":"10.1002/cphc.202500281","url":null,"abstract":"<p>Hexagonal α<sub>1</sub>-CaAl<sub>2</sub>S<sub>4</sub> and Janus α<sub>1</sub>-InGaSe<sub>2</sub>, featuring unique physical and chemical attributes, stand out as exceptional contenders for optoelectronic implementations. However, on account of weak absorption of visible and UV light, α<sub>1</sub>-CaAl<sub>2</sub>S<sub>4</sub> faces limitations in optoelectronic device applications. Constructing a heterojunction with α<sub>1</sub>-CaAl<sub>2</sub>S<sub>4</sub> and α<sub>1</sub>-InGaSe<sub>2</sub> can significantly enhance photon absorption in both the visible and UV domains. This research employs first-principles simulations to scrutinize the optical and electrical properties of α<sub>1</sub>-CaAl<sub>2</sub>S<sub>4</sub>, α<sub>1</sub>-InGaSe<sub>2</sub>, and the heterojunctions formed by these two materials. The output of the calculations shows that CaAl<sub>2</sub>S<sub>4</sub>/InGaSe<sub>2</sub> heterojunction demonstrates a remarkable enhancement with respect to light collection efficiency across the visible and UV span. The CaAl<sub>2</sub>S<sub>4</sub>/InGaSe<sub>2</sub> heterojunctions with different stacking structures exhibit type-I and type-II alignment modes, respectively. Furthermore, the bandgap value and type of heterojunctions can be effectively controlled by modulating the interlayer spacing and applying biaxial strain, resulting in a variety of band alignments and light absorption properties. These findings provide new material options and technological pathways for developing high-efficiency photovoltaic cells, photoresponsive devices, solid-state lighting elements, and novel photocatalytic and integrated optoelectronic devices.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":"26 19","pages":""},"PeriodicalIF":2.2,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144706507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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