ACS Materials Letters最新文献_第3页

An Ambipolar Alkynylborane Compound with Nearly Trap-Free Charge-Carrier Transport under Ambient Air Conditions 在环境空气条件下具有几乎无陷阱载流子输运的双极性炔基硼烷化合物

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-12 DOI: 10.1021/acsmaterialslett.5c0028810.1021/acsmaterialslett.5c00288

Kentaro Mishiba*, Kohki Nagata, Yuya Tanaka and Hiroaki Iino*,

{"title":"An Ambipolar Alkynylborane Compound with Nearly Trap-Free Charge-Carrier Transport under Ambient Air Conditions","authors":"Kentaro Mishiba*, Kohki Nagata, Yuya Tanaka and Hiroaki Iino*, ","doi":"10.1021/acsmaterialslett.5c0028810.1021/acsmaterialslett.5c00288","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00288https://doi.org/10.1021/acsmaterialslett.5c00288","url":null,"abstract":"Owing to the influence of O2 and H2O, ambipolar organic semiconductors with efficient charge-carrier transport and a wide HOMO–LUMO gap (>2.5 eV) in air are difficult to develop. To address this challenge, we report the synthesis and properties of a unique alkynylborane (R2B–C≡C−) compound, 1A10Ph, which bears a phenyl group at the 10-position of the anthracene in dimesitylborylethynylanthracene. This compound was stable in air and easily synthesized. Remarkably, the amorphous 1A10Ph sample exhibited nearly trap-free ambipolar nature with high hole and electron mobilities (∼10–4 and ∼10–3 cm2/(V s), respectively) under ambient air conditions, despite its shallow LUMO level (−3.0 eV) and wide HOMO–LUMO gap (2.6 eV). In particular, its electron mobility (4.0 × 10–3 cm2/(V s)) at low electric field strength (0.1 MV/cm) is high for an amorphous small-molecule material. These results demonstrate the great potential of this molecular design as an exceptional ambipolar material with a wide bandgap.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2199–2205 2199–2205"},"PeriodicalIF":9.6,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189200","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Broad-Band Near-Infrared Emission with High External Quantum Efficiency from Molybdenum-Doped Vacancy-Ordered Double Perovskites for Spectroscopic Analysis 掺钼空位有序双钙钛矿具有高外量子效率的宽带近红外发射光谱分析

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-12 DOI: 10.1021/acsmaterialslett.5c0033410.1021/acsmaterialslett.5c00334

Guodong Zhang, Li Li, Yuchen Mao, Peipei Dang, Yaning Zhao, Hao Suo*, Zhijun Wang, Panlai Li, Ziyong Cheng*, Hongzhou Lian and Jun Lin*,

{"title":"Broad-Band Near-Infrared Emission with High External Quantum Efficiency from Molybdenum-Doped Vacancy-Ordered Double Perovskites for Spectroscopic Analysis","authors":"Guodong Zhang, Li Li, Yuchen Mao, Peipei Dang, Yaning Zhao, Hao Suo*, Zhijun Wang, Panlai Li, Ziyong Cheng*, Hongzhou Lian and Jun Lin*, ","doi":"10.1021/acsmaterialslett.5c0033410.1021/acsmaterialslett.5c00334","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00334https://doi.org/10.1021/acsmaterialslett.5c00334","url":null,"abstract":"Broad-band near-infrared (NIR) luminescent materials are crucially important components of NIR light-emitting devices (LEDs) and have garnered significant attention for their wide-ranging applications in spectroscopy analysis. Here, we present vacancy-ordered double perovskite Cs2HfCl6 single crystals, which achieve efficient broad-band NIR emission through Mo4+ ion doping. The optimized sample has an internal quantum efficiency of 85.1% and an ultrahigh external quantum efficiency of 68.3%. Experimental characterizations and theoretical calculations reveal that intense NIR emission arises from dopant-induced d–d transitions. In addition, the as-synthesized NIR-emitting perovskites retain 58% of the photoluminescence intensity at 425 K compared to 300 K. The NIR LED light source fabricated by the NIR-emitting samples exhibits promising potential for application in NIR spectroscopy analysis, night vision, and nondestructive testing. This work provides insights into the electronic transitions in Mo4+-activated broad-band NIR-emitting perovskites and opens up a new horizon for designing high-performance broad-band NIR luminescence.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2190–2198 2190–2198"},"PeriodicalIF":9.6,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

A Sugar-Responsive Microgelzyme for Extracting Energy from Sugar Industry Wastewater 从制糖废水中提取能量的糖响应性微凝胶酶

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-12 DOI: 10.1021/acsmaterialslett.5c0068910.1021/acsmaterialslett.5c00689

Jinmeng Zhang, Haojie Zhang, Chao Ma, Yanying Ye, Ting Zhao, Jie Xu, Jianda Xie and Weitai Wu*,

{"title":"A Sugar-Responsive Microgelzyme for Extracting Energy from Sugar Industry Wastewater","authors":"Jinmeng Zhang, Haojie Zhang, Chao Ma, Yanying Ye, Ting Zhao, Jie Xu, Jianda Xie and Weitai Wu*, ","doi":"10.1021/acsmaterialslett.5c0068910.1021/acsmaterialslett.5c00689","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00689https://doi.org/10.1021/acsmaterialslett.5c00689","url":null,"abstract":"The treatment of sugar industry wastewater presents significant environmental challenges, due to its complex composition. However, enzymatic biofuel cells (EFCs), which offer a promising solution by combining wastewater treatment with bioenergy generation, remain underexplored. A key challenge involves the strict substrate specificity and stability of glucose oxidase (GOx), the most commonly used anodic enzyme, limiting its broader application. Herein, we present a sugar-responsive microgelzyme, Au/FAD@pPBA, as a mimic of promiscuous GOx with expanded substrate specificity over a wide temperature range (25.0–70.0 °C). The microgelzyme is prepared by replacing apo-GOx with poly(phenylboronic acid) (pPBA) microgels for coencapsulation of the cofactor flavin adenine dinucleotide (FAD) and gold nanoparticles (AuNPs). Experimental results reveal a synergistic effect between FAD and AuNPs within the polymer networks, enabling efficient catalytic oxidation of various sugars (e.g., glucose, mannose, xylose, galactose, and fructose), demonstrating its potential for fuel-flexible EFCs and sustainable sugar industry wastewater treatment.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2206–2212 2206–2212"},"PeriodicalIF":9.6,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189196","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Watery Hydrogen-Bonding Ag–Organic Coordination Polymers with Proton–Electron Dual Conductivity for CO2 Electroreduction 具有质子-电子双导电性的水-氢键银-有机配位聚合物用于CO2电还原

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-09 DOI: 10.1021/acsmaterialslett.5c0039410.1021/acsmaterialslett.5c00394

Tingting Zhan, Sining Zheng, Minhong Yan, Xiuling Ma*, Yunbin Li*, Lihua Wang, Shengchang Xiang* and Zhangjing Zhang,

{"title":"Watery Hydrogen-Bonding Ag–Organic Coordination Polymers with Proton–Electron Dual Conductivity for CO2 Electroreduction","authors":"Tingting Zhan, Sining Zheng, Minhong Yan, Xiuling Ma*, Yunbin Li*, Lihua Wang, Shengchang Xiang* and Zhangjing Zhang, ","doi":"10.1021/acsmaterialslett.5c0039410.1021/acsmaterialslett.5c00394","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00394https://doi.org/10.1021/acsmaterialslett.5c00394","url":null,"abstract":"Two novel single-phase proton–electron dual-conductivity Ag–organic coordination polymers, FJU-223-Dpe and FJU-223-Bpy, were synthesized for electrochemical CO2 reduction (ECR). These polymers exhibit distinct coordination environments and have watery hydrogen-bonding network structures. FJU-223-Dpe, with Ag–N coordination, demonstrates higher electronegativity and richer water molecules than FJU-223-Bpy, which possesses mixed Ag–N, O coordination. The proton conductivity of FJU-223-Dpe is 3.40 × 10–8 S·cm–1 (76 times higher than FJU-223-Bpy’s 4.50 × 10–10 S·cm–1) at 25 °C and 98% RH. Additionally, the electron conductivity of FJU-223-Dpe (4.82 × 10–10 S cm–1) surpasses that of FJU-223-Bpy (1.17 × 10–11 S cm–1) by a factor of 41 at 25 °C. Furthermore, FJU-223-Dpe achieved superior ECR performance with a faradaic efficiency for CO of 77.3% (vs 72.1% for FJU-223-Bpy). Theoretical calculations indicated that FJU-223-Dpe facilitates the *COOH intermediate formation, enhancing its activity. This work presents a strategic approach to augmenting the efficacy of ECR by modulating the metal coordination environment of single-phase dual conductivity architectures.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2181–2189 2181–2189"},"PeriodicalIF":9.6,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

PDMS-Swelling Induced Microchannel Reshaping and Its Applications in Droplet Microfluidics pdms膨胀诱导微通道重塑及其在液滴微流体中的应用

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-07 DOI: 10.1021/acsmaterialslett.5c0033710.1021/acsmaterialslett.5c00337

Lei Chen, Deyu Ji, Xiaotong Sun, Yanjing Ding, Peng Zhang, Zhizhe Chen, Xinhang Feng, Huifang Zhu, Qinghua Li*, Wei Lv* and Chunyang Wei*,

{"title":"PDMS-Swelling Induced Microchannel Reshaping and Its Applications in Droplet Microfluidics","authors":"Lei Chen, Deyu Ji, Xiaotong Sun, Yanjing Ding, Peng Zhang, Zhizhe Chen, Xinhang Feng, Huifang Zhu, Qinghua Li*, Wei Lv* and Chunyang Wei*, ","doi":"10.1021/acsmaterialslett.5c0033710.1021/acsmaterialslett.5c00337","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00337https://doi.org/10.1021/acsmaterialslett.5c00337","url":null,"abstract":"Droplet microfluidics can develop a miniaturized laboratory-on-chip system that integrates multiple biochemical processes, including sample preparation, reaction, separation, and detection within centimeter-scale devices. Although well-designed microchannels enable a wide variety of droplet generation applications, a stereotypical microchannel limits the flexibility of droplet applications. In this study, through the controlled infusion of organic solvents into microchannels, we induced PDMS matrix penetration and subsequent roof subsidence. Three functional microfluidic systems were successfully engineered using this approach: 1) A chaotic advection-enhanced droplet micromixer was constructed for generating heterogeneous flow patterns, which improved mixing efficiency by 72% compared to conventional designs. 2) A droplet multiplication system was constructed to achieve a high-flux droplet digital polymerase chain reaction (PCR). 3) A multivolume droplet-generation system was constructed for in-droplet 3D culture. This reconfigurable channel modification strategy provides researchers with unprecedented flexibility in developing adaptive microfluidic architectures, effectively broadening the scope of droplet microfluidics in biomedical research.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2172–2180 2172–2180"},"PeriodicalIF":9.6,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Ligand Packing Dictates Interparticle “Bonding” in Nanoparticle Self-Assembled Structures 配体填料决定了纳米粒子自组装结构中粒子间的“键合”

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-06 DOI: 10.1021/acsmaterialslett.5c0019010.1021/acsmaterialslett.5c00190

Lei Liu, Chuncheng Li* and Zhaochuan Fan*,

{"title":"Ligand Packing Dictates Interparticle “Bonding” in Nanoparticle Self-Assembled Structures","authors":"Lei Liu, Chuncheng Li* and Zhaochuan Fan*, ","doi":"10.1021/acsmaterialslett.5c0019010.1021/acsmaterialslett.5c00190","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00190https://doi.org/10.1021/acsmaterialslett.5c00190","url":null,"abstract":"This study examines how the packing of ligand shells in inorganic nanoparticle–organic ligand complexes─either disordered or crystalline─affects the properties of the assembled structures. Using a typical system of 5 nm spherical nanoparticles with a ligand grafting density of 5.5 nm–2, molecular simulations reveal that at room temperature, (Z)-8-hexadecene (HDE) ligands preserve the disordered shell formed at high temperature, while hexadecane (HDA) ligands crystallize into ordered bundles. Nanoparticles with ordered bundles interact through an interlocking mechanism, with the number of interlocked bundles increasing with the nanoparticle coordination number. In contrast to disordered ligands, which contact via cone-shaped defects, ordered ligand systems exhibit stronger interparticle “bonds” and pronounced many-body effects. The elastic modulus of the ordered structures is nearly twice that of their disordered counterparts, underscoring the pivotal role of ligand packing in determining the mechanical properties of nanoparticle assemblies.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2165–2171 2165–2171"},"PeriodicalIF":9.6,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Topological Descriptors for the Electron Density of Inorganic Solids 无机固体电子密度的拓扑描述符

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-06 DOI: 10.1021/acsmaterialslett.5c0039010.1021/acsmaterialslett.5c00390

Nathan J. Szymanski, Alexander Smith, Prodromos Daoutidis and Christopher J. Bartel*,

{"title":"Topological Descriptors for the Electron Density of Inorganic Solids","authors":"Nathan J. Szymanski, Alexander Smith, Prodromos Daoutidis and Christopher J. Bartel*, ","doi":"10.1021/acsmaterialslett.5c0039010.1021/acsmaterialslett.5c00390","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00390https://doi.org/10.1021/acsmaterialslett.5c00390","url":null,"abstract":"Descriptors play an important role in data-driven materials design. While most descriptors of crystalline materials emphasize structure and composition, they often neglect the electron density─a complex yet fundamental quantity that governs material properties. Here, we introduce Betti curves as topological descriptors that compress electron densities into compact representations. Derived from persistent homology, Betti curves capture bonding characteristics by encoding components, cycles, and voids across varied electron density thresholds. Machine learning models trained on Betti curves outperform those trained on raw electron densities by an average of 33 percentage points in classifying structure prototypes, predicting thermodynamic stability, and distinguishing metals from nonmetals. Shannon entropy calculations reveal that Betti curves retain comparable information content to electron density while requiring 2 orders of magnitude less data. By combining expressive power with compact representation, Betti curves highlight the potential of topological data analysis to advance materials design.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2158–2164 2158–2164"},"PeriodicalIF":9.6,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Minimally Invasive Phototriggered Nanosystems for Advanced Theranostics of Ocular Diseases 微创光触发纳米系统用于眼部疾病的高级治疗

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-06 DOI: 10.1021/acsmaterialslett.5c0030310.1021/acsmaterialslett.5c00303

Zhuo-Yang Xin, Hang Song*, Wen-Jin Wang, Xuxian Su, Liang Hao, Zheng Zhao* and Ben Zhong Tang*,

{"title":"Minimally Invasive Phototriggered Nanosystems for Advanced Theranostics of Ocular Diseases","authors":"Zhuo-Yang Xin, Hang Song*, Wen-Jin Wang, Xuxian Su, Liang Hao, Zheng Zhao* and Ben Zhong Tang*, ","doi":"10.1021/acsmaterialslett.5c0030310.1021/acsmaterialslett.5c00303","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00303https://doi.org/10.1021/acsmaterialslett.5c00303","url":null,"abstract":"The prevalence of various ocular diseases poses a significant threat to global vision health. Conventional therapeutic strategies encounter considerable challenges, including limited bioavailability of topically administered drugs and unavoidable repeated invasive procedures for the refractory conditions. Photodynamic therapy (PDT) and photothermal therapy (PTT), known for their rapid therapeutic effects, are successfully employed to treat ocular infections and associated persistent biofilms, offering a promising alternative to conventional antibiotics. Furthermore, innovative light-activated synergistic therapeutic nanosystems are being progressively developed for the treatment of the posterior segment and refractory ocular disorders. These systems enable controlled drug release at desired intraocular sites, achieving more precise and effective treatment with minimized invasiveness. This Review highlights the cutting-edge advancements in minimally invasive in situ phototriggered nanosystems for efficient treatment of ocular disorders, offering valuable insights for the future development of intelligent optical theranostic strategies in the management of ocular diseases.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2142–2157 2142–2157"},"PeriodicalIF":9.6,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Dual-Mode Amplification of Circularly Polarized Luminescence in DNA Complex Films via Stretching and Photoirradiation DNA复合体膜中圆偏振发光的拉伸和光照射双模放大

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-05 DOI: 10.1021/acsmaterialslett.5c0034710.1021/acsmaterialslett.5c00347

Huahua Fan, Cong Du, Li Zhang* and Minghua Liu*,

{"title":"Dual-Mode Amplification of Circularly Polarized Luminescence in DNA Complex Films via Stretching and Photoirradiation","authors":"Huahua Fan, Cong Du, Li Zhang* and Minghua Liu*, ","doi":"10.1021/acsmaterialslett.5c0034710.1021/acsmaterialslett.5c00347","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00347https://doi.org/10.1021/acsmaterialslett.5c00347","url":null,"abstract":"There is a growing interest in film-based circularly polarized luminescent (CPL) materials for applications in optoelectronic devices, information storage, and optical biosensors. Here, we report on the dual stretchable and photoswitchable CPL active DNA films, achieved by integrating DNA with cationic surfactants and organic dyes. The formed DNA-CTAB complex film can serve as a stretchable and chiral scaffold, transferring its chirality to achiral dye molecules. When achiral dyes are doped into the film, weak CPL is detected. Upon stretching the film, the CPL signal is significantly amplified up to 150-fold. Moreover, when photoactive spiropyran (SP) is doped, CPL can be switched by alternative ultraviolet and visible light irradiation. The CPL signal can be further regulated and synergistically amplified in a film by simultaneously doping SP and a donor dye through photoirradiation modulated energy transfer. These stretchable and photoswitchable films offer an approach to broaden the scope of chiroptical materials.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2125–2132 2125–2132"},"PeriodicalIF":9.6,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

CHIPS-FF: Evaluating Universal Machine Learning Force Fields for Material Properties 芯片- ff：评估材料性能的通用机器学习力场

IF 9.6 1区化学

ACS Materials Letters Pub Date : 2025-05-05 DOI: 10.1021/acsmaterialslett.5c0009310.1021/acsmaterialslett.5c00093

Daniel Wines*, and , Kamal Choudhary,

{"title":"CHIPS-FF: Evaluating Universal Machine Learning Force Fields for Material Properties","authors":"Daniel Wines*,  and , Kamal Choudhary, ","doi":"10.1021/acsmaterialslett.5c0009310.1021/acsmaterialslett.5c00093","DOIUrl":"https://doi.org/10.1021/acsmaterialslett.5c00093https://doi.org/10.1021/acsmaterialslett.5c00093","url":null,"abstract":"We introduce CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields), an open-source benchmarking platform for machine learning force fields (MLFFs). This platform focuses on complex properties including elastic constants, phonon spectra, defect formation energies, surface energies, and interfacial and amorphous phase properties. Utilizing 16 graph-based MLFFs including ALIGNN-FF, CHGNet, MatGL, MACE, SevenNet, ORB, MatterSim, and OMat24, CHIPS-FF integrates the Atomic Simulation Environment (ASE) with JARVIS-Tools to facilitate high-throughput simulations. Our framework is tested on a set of 104 materials, including metals, semiconductors, and insulators representative of those used in semiconductor components, with each MLFF evaluated for convergence, accuracy, and computational cost. Additionally, we evaluate the force-prediction accuracy of these models for close to 2 million atomic structures. By offering a streamlined, flexible benchmarking infrastructure, CHIPS-FF aims to guide the development and deployment of MLFFs for real-world semiconductor applications, bridging the gap between quantum mechanical simulations and large-scale device modeling.","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 6","pages":"2105–2114 2105–2114"},"PeriodicalIF":9.6,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsmaterialslett.5c00093","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189235","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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