Pub Date : 2024-07-29DOI: 10.1016/j.mtadv.2024.100520
Taehyun Park, JunHo Song, Jinyoung Jeong, Seungpyo Kang, Joonchul Kim, Joonghee Won, Jungim Han, Kyoungmin Min
Organometallic compounds (OMCs) have attracted tremendous attention in various fields, such as photovoltaic cell and high-k dielectric application, due to their beneficial properties. Despite their potential, the progression of OMCs into industrial applications is hindered by the limited databases available for their properties and the absence of efficient surrogate models. To address this, in this study, optimally selected feature-based surrogate models for predicting the electronic properties of OMCs are constructed via various multiscale features and extensive database. To this end, high-throughput calculation was performed to obtain electronic properties of more than 18k materials generally known as organometallics, augmenting around 12k organic materials obtained from the public open data set, OMDB-GAP1. For generating features closely related to OMCs, descriptors encapsulating the information ranging local to global, also other widely-used composition-, structure-based features (more than 3.5k in total) were employed. Among these descriptors, we identified 48 critical features that elucidates the physicochemical underpinnings of OMCs’ properties, suggesting their impact on the properties of OMCs. The light gradient boosting machine model achieved high-accuracy predictions across the entire database with just 1 % of the total descriptors, sufficiently compared to the entire sets (decreased of around 0.01 by R score and 0.01 eV by MAE). Furthermore, the efficacy of active learning process was demonstrated to find OMCs with optimal properties rapidly. As a result, expected improvement outperforms other methods by identifying 69 % of the target materials only searching 46 % of the total search space. Our constructed platform with a high-throughput calculated database can pave the way for the rapid screening of OMCs for the targeted industrial application, and suggest a comprehensive grasp of the intrinsic properties of OMCs and related compounds.
{"title":"Interpretable machine learning boosting the discovery of targeted organometallic compounds with optimal bandgap","authors":"Taehyun Park, JunHo Song, Jinyoung Jeong, Seungpyo Kang, Joonchul Kim, Joonghee Won, Jungim Han, Kyoungmin Min","doi":"10.1016/j.mtadv.2024.100520","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100520","url":null,"abstract":"Organometallic compounds (OMCs) have attracted tremendous attention in various fields, such as photovoltaic cell and high-k dielectric application, due to their beneficial properties. Despite their potential, the progression of OMCs into industrial applications is hindered by the limited databases available for their properties and the absence of efficient surrogate models. To address this, in this study, optimally selected feature-based surrogate models for predicting the electronic properties of OMCs are constructed via various multiscale features and extensive database. To this end, high-throughput calculation was performed to obtain electronic properties of more than 18k materials generally known as organometallics, augmenting around 12k organic materials obtained from the public open data set, OMDB-GAP1. For generating features closely related to OMCs, descriptors encapsulating the information ranging local to global, also other widely-used composition-, structure-based features (more than 3.5k in total) were employed. Among these descriptors, we identified 48 critical features that elucidates the physicochemical underpinnings of OMCs’ properties, suggesting their impact on the properties of OMCs. The light gradient boosting machine model achieved high-accuracy predictions across the entire database with just 1 % of the total descriptors, sufficiently compared to the entire sets (decreased of around 0.01 by R score and 0.01 eV by MAE). Furthermore, the efficacy of active learning process was demonstrated to find OMCs with optimal properties rapidly. As a result, expected improvement outperforms other methods by identifying 69 % of the target materials only searching 46 % of the total search space. Our constructed platform with a high-throughput calculated database can pave the way for the rapid screening of OMCs for the targeted industrial application, and suggest a comprehensive grasp of the intrinsic properties of OMCs and related compounds.","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"122 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141886665","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-27DOI: 10.1016/j.mtadv.2024.100519
Chia Hao Yu, Wei Hsiang Chiang, Yi-Ho Chen, Seiji Samukawa, Dong Sing Wuu, Chin-Han Chung, Ching-Lien Hsiao, Ray Hua Horng
This study investigates and compares the impact of different etching techniques on the fabrication of GaN high electron mobility transistors (HEMTs) between the inductively coupled plasma reactive ion etching (ICP-RIE) and the neutral beam etching (NBE) for the gate recess. By conducting direct current analysis, it was found that devices manufactured using the NBE exhibited superior electrical performance as compared with those produced using the ICP-RIE. These enhanced electrical characteristics include a transconductance of up to 100.4 mS/mm, a threshold voltage (V) of −2.3 V, an on/off current ratio of 1.1 × 10, a subthreshold swing (S.S.) of 99.63 mV/dec, and a remarkably low gate leakage current. Additionally, we noted varying degrees of hysteresis in the I–V characteristics were related to process disparities possibly leading to interface defects. Multi-frequency capacitance-voltage (C–V) measurements were used to identify the interface defects at the oxide/AlGaN interface of the gate. The results revealed that devices fabricated using the NBE exhibited a lower interface defect density as compared with those fabricated using the ICP-RIE, thereby elucidating the reduced hysteresis observed in the I–V characteristics. These findings indicated the significant advantages of the NBE process in the fabrication of GaN HEMTs.
{"title":"Reduction of interface defects in gate-recessed GaN HEMTs by neutral beam etching","authors":"Chia Hao Yu, Wei Hsiang Chiang, Yi-Ho Chen, Seiji Samukawa, Dong Sing Wuu, Chin-Han Chung, Ching-Lien Hsiao, Ray Hua Horng","doi":"10.1016/j.mtadv.2024.100519","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100519","url":null,"abstract":"This study investigates and compares the impact of different etching techniques on the fabrication of GaN high electron mobility transistors (HEMTs) between the inductively coupled plasma reactive ion etching (ICP-RIE) and the neutral beam etching (NBE) for the gate recess. By conducting direct current analysis, it was found that devices manufactured using the NBE exhibited superior electrical performance as compared with those produced using the ICP-RIE. These enhanced electrical characteristics include a transconductance of up to 100.4 mS/mm, a threshold voltage (V) of −2.3 V, an on/off current ratio of 1.1 × 10, a subthreshold swing (S.S.) of 99.63 mV/dec, and a remarkably low gate leakage current. Additionally, we noted varying degrees of hysteresis in the I–V characteristics were related to process disparities possibly leading to interface defects. Multi-frequency capacitance-voltage (C–V) measurements were used to identify the interface defects at the oxide/AlGaN interface of the gate. The results revealed that devices fabricated using the NBE exhibited a lower interface defect density as compared with those fabricated using the ICP-RIE, thereby elucidating the reduced hysteresis observed in the I–V characteristics. These findings indicated the significant advantages of the NBE process in the fabrication of GaN HEMTs.","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"36 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141886666","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-13DOI: 10.1016/j.mtadv.2024.100511
I.I. Klimovskikh, S.V. Eremeev, D.A. Estyunin, S.O. Filnov, K. Shimada, V.A. Golyashov, N.Yu. Solovova, O.E. Tereshchenko, K.A. Kokh, A.S. Frolov, A.I. Sergeev, V.S. Stolyarov, V. Mikšić Trontl, L. Petaccia, G. Di Santo, M. Tallarida, J. Dai, S. Blanco-Canosa, T. Valla, A.M. Shikin, E.V. Chulkov
Meeting of non-trivial topology with magnetism results in novel phases of matter, such as quantum anomalous Hall (QAH) or axion insulator phases. Even more exotic states with high and tunable Chern numbers are expected at the contact of intrinsic magnetic topological insulators (IMTIs) and 2D topological insulators (TIs). Here we synthesize a heterostructures composed of 2D TI and 3D IMTIs, specifically of bismuth bilayer on top of MnBiTe-family of compounds and study their electronic properties by means of angle-resolved photoelectron spectroscopy (ARPES) and density functional theory (DFT). The epitaxial interface is characterized by hybridized Bi and IMTI electronic states. The Bi bilayer-derived states on different members of MnBiTe-family of materials are similar, except in the region of mixing with the topological surface states of the substrate. In that region, the new, substrate dependent interface Dirac state is observed. Our calculations show rich interface phases with emergence of exchange split 1D edge states, making the Bi/IMTI heterostructures promising playground for observation of novel members in the family of quantum Hall effects.
非三维拓扑与磁性相遇会产生新的物质相，如量子反常霍尔（QAH）或轴子绝缘体相。在本征磁性拓扑绝缘体（IMTIs）和二维拓扑绝缘体（TIs）的接触处，预计会出现具有高且可调切尔诺数的更奇特状态。在这里，我们合成了一种由二维拓扑绝缘体和三维 IMTIs 组成的异质结构，特别是在锰铋钛族化合物顶部的铋双层结构，并通过角度分辨光电子能谱（ARPES）和密度泛函理论（DFT）研究了它们的电子特性。外延界面的特征是杂化 Bi 和 IMTI 电子态。除了与基底拓扑表面态混合的区域外，锰铋碲族材料不同成员上的铋双层衍生态是相似的。在该区域，我们观察到了新的、与基底相关的界面狄拉克态。我们的计算显示了丰富的界面相，并出现了交换分裂的一维边缘态，这使得 Bi/IMTI 异质结构成为观察量子霍尔效应家族新成员的理想场所。
{"title":"Interfacing two-dimensional and magnetic topological insulators: Bi bilayer on MnBi[formula omitted]Te[formula omitted]-family materials","authors":"I.I. Klimovskikh, S.V. Eremeev, D.A. Estyunin, S.O. Filnov, K. Shimada, V.A. Golyashov, N.Yu. Solovova, O.E. Tereshchenko, K.A. Kokh, A.S. Frolov, A.I. Sergeev, V.S. Stolyarov, V. Mikšić Trontl, L. Petaccia, G. Di Santo, M. Tallarida, J. Dai, S. Blanco-Canosa, T. Valla, A.M. Shikin, E.V. Chulkov","doi":"10.1016/j.mtadv.2024.100511","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100511","url":null,"abstract":"Meeting of non-trivial topology with magnetism results in novel phases of matter, such as quantum anomalous Hall (QAH) or axion insulator phases. Even more exotic states with high and tunable Chern numbers are expected at the contact of intrinsic magnetic topological insulators (IMTIs) and 2D topological insulators (TIs). Here we synthesize a heterostructures composed of 2D TI and 3D IMTIs, specifically of bismuth bilayer on top of MnBiTe-family of compounds and study their electronic properties by means of angle-resolved photoelectron spectroscopy (ARPES) and density functional theory (DFT). The epitaxial interface is characterized by hybridized Bi and IMTI electronic states. The Bi bilayer-derived states on different members of MnBiTe-family of materials are similar, except in the region of mixing with the topological surface states of the substrate. In that region, the new, substrate dependent interface Dirac state is observed. Our calculations show rich interface phases with emergence of exchange split 1D edge states, making the Bi/IMTI heterostructures promising playground for observation of novel members in the family of quantum Hall effects.","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"30 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141774171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-05DOI: 10.1016/j.mtadv.2024.100515
Yanmei Sun, Bingxun Li, Ming Liu, Zekai Zhang
Reaping the advantages of their exceptional humidity-sensitive elements, humidity sensors exhibit a remarkable ability to adapt to alterations in ambient moisture levels. The significance of the humidity sensor in biological detection is progressively growing, owing to this characteristic. This work examines the impact of humidity on the resistive switching properties Ni–Al layered double hydroxides (LDHs) memristor. As the porous Ni–Al LDHs material contains a significant number of hydroxyl groups, the Ni–Al LDHs memristor exhibits remarkable sensitivity to changes in humidity. As the relative humidity level increases, a conspicuous decrease is observed in resistance of low resistance state, which attributed to the transition of protons facilitated by water. The humidity detection range of the Ni–Al LDHs memristor is from 30 RH% to 95 RH%, and it exhibits a sensitivity of 101.72 mV/RH. The Ni–Al LDHs memristor exhibits humidity sensitive resistive switching characteristics. In different humidity environments can produce a dynamic change between high and low resistance state switching. An artificial humidity sensing system by utilizing the unique resistance change behavior in Ni–Al LDHs memristor induced by humidity was demonstrated.
{"title":"Humidity sensitive memristor based on Ni–Al layered double hydroxides","authors":"Yanmei Sun, Bingxun Li, Ming Liu, Zekai Zhang","doi":"10.1016/j.mtadv.2024.100515","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100515","url":null,"abstract":"Reaping the advantages of their exceptional humidity-sensitive elements, humidity sensors exhibit a remarkable ability to adapt to alterations in ambient moisture levels. The significance of the humidity sensor in biological detection is progressively growing, owing to this characteristic. This work examines the impact of humidity on the resistive switching properties Ni–Al layered double hydroxides (LDHs) memristor. As the porous Ni–Al LDHs material contains a significant number of hydroxyl groups, the Ni–Al LDHs memristor exhibits remarkable sensitivity to changes in humidity. As the relative humidity level increases, a conspicuous decrease is observed in resistance of low resistance state, which attributed to the transition of protons facilitated by water. The humidity detection range of the Ni–Al LDHs memristor is from 30 RH% to 95 RH%, and it exhibits a sensitivity of 101.72 mV/RH. The Ni–Al LDHs memristor exhibits humidity sensitive resistive switching characteristics. In different humidity environments can produce a dynamic change between high and low resistance state switching. An artificial humidity sensing system by utilizing the unique resistance change behavior in Ni–Al LDHs memristor induced by humidity was demonstrated.","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"60 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141548343","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-29DOI: 10.1016/j.mtadv.2024.100509
Manal E. Alkahtani, Siyuan Sun, Christopher A.R. Chapman, Simon Gaisford, Mine Orlu, Moe Elbadawi, Abdul W. Basit
Precision medicine is the next frontier in pharmaceutical research, aiming to improve the safety and efficacy of therapeutics for patients. The ideal drug delivery system (DDS) should be programmable to provide real-time controlled delivery that is personalised to the patient's needs. However, little progress has been made in this domain. Herein, we combined two cutting-edge technologies, conductive polymers (CPs) and three-dimensional (3D) printing, to demonstrate their potential for achieving programmable controlled release. A DDS was formulated where the CP provided temporal control over drug release. 3D printing was used to ensure dimensional control over the design of the DDS. The CP used in this study is known to be fragile, and thus was blended with thermoplastic polyurethane (TPU) to achieve a conductive elastomer with sound mechanical properties. Rheological and mechanical analyses were performed, where it was revealed that formulation inks with a storage modulus in the order of 10–10 Pa were both extrudable and maintained their structural integrity. Physico-chemical analysis confirmed the presence of the CP functional groups in the 3D printed DDS. Cyclic voltammetry demonstrated that the DDS remained conductive for 100 stimulations. drug release was performed for 180 min at varying voltages, where a significant difference ( < 0.05) in cumulative release was observed between either ±1.0 V and passive release. Furthermore, the responsiveness of the DDS to pulsatile stimuli was tested, where it was found to rapidly respond to the voltage stimuli, consequently altering the release mechanism. The study is the first to 3D print electroactive medicines using CPs and paves the way for digitalising DDS that can be integrated into the Internet of Things (IoT) framework.
{"title":"3D printed electro-responsive system with programmable drug release","authors":"Manal E. Alkahtani, Siyuan Sun, Christopher A.R. Chapman, Simon Gaisford, Mine Orlu, Moe Elbadawi, Abdul W. Basit","doi":"10.1016/j.mtadv.2024.100509","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100509","url":null,"abstract":"Precision medicine is the next frontier in pharmaceutical research, aiming to improve the safety and efficacy of therapeutics for patients. The ideal drug delivery system (DDS) should be programmable to provide real-time controlled delivery that is personalised to the patient's needs. However, little progress has been made in this domain. Herein, we combined two cutting-edge technologies, conductive polymers (CPs) and three-dimensional (3D) printing, to demonstrate their potential for achieving programmable controlled release. A DDS was formulated where the CP provided temporal control over drug release. 3D printing was used to ensure dimensional control over the design of the DDS. The CP used in this study is known to be fragile, and thus was blended with thermoplastic polyurethane (TPU) to achieve a conductive elastomer with sound mechanical properties. Rheological and mechanical analyses were performed, where it was revealed that formulation inks with a storage modulus in the order of 10–10 Pa were both extrudable and maintained their structural integrity. Physico-chemical analysis confirmed the presence of the CP functional groups in the 3D printed DDS. Cyclic voltammetry demonstrated that the DDS remained conductive for 100 stimulations. drug release was performed for 180 min at varying voltages, where a significant difference ( < 0.05) in cumulative release was observed between either ±1.0 V and passive release. Furthermore, the responsiveness of the DDS to pulsatile stimuli was tested, where it was found to rapidly respond to the voltage stimuli, consequently altering the release mechanism. The study is the first to 3D print electroactive medicines using CPs and paves the way for digitalising DDS that can be integrated into the Internet of Things (IoT) framework.","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"30 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141548424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-29DOI: 10.1016/j.mtadv.2024.100513
Kai-Chieh Chang, Fei-Yi Hung, Jun-Ren Zhao
Quasi-periodic materials hold unique properties, but mass-producing bulk materials with such structures remains challenging. The rational approximant phase belongs to the Bravais crystal system but exhibits irrational cut features and diffraction symmetries, which are similar to quasicrystals. This study uses additive manufacturing (AM) and prolonged annealing to create an aluminum-based alloy featuring a quasicrystal-like rational approximant phase, Al(Cu, Ni)(Cr, Mn, Fe), overcoming the production limitations of reproducible quasi-periodic materials. This phase transformation occurs at the Al–AlFeNi interface, resulting in a monoclinic periodic structure with long-range translational symmetry. The structure comprises sublattices of stars and compressed hexagons, forming tile mode coverings with pseudo-five-fold decagonal shield-like tiles (SLTs) through transition-element atoms. Furthermore, HAADF imaging reveals clear dark monoclinic rhombic patterns with long-range ordered translational symmetry, free from atomic defects. The rational approximant phase has been verified crystallography through X-ray diffraction, confirming its translational symmetry. Additionally, the Al(Zr, Sc) phase facilitates the phase transformation process through lattice interactions. These findings introduce a novel perspective on the phase transformation in decagonal-like rational approximants and broaden the realm for future engineering applications.
准周期材料具有独特的性质，但要大规模生产具有这种结构的块状材料仍具有挑战性。有理近似相属于布拉维晶系，但表现出非理性切割特征和衍射对称性，与准晶体类似。本研究利用增材制造（AM）和长时间退火制造出一种具有类准晶体理性近似相 Al(Cu,Ni)(Cr,Mn,Fe)的铝基合金，克服了可复制准周期材料的生产限制。这种相变发生在铝-铝铁镍界面上，形成了具有长程平移对称性的单斜周期结构。该结构由星形和压缩六边形的子晶格组成，通过过渡元素原子形成具有伪五折十边形盾牌状瓦片（SLT）的瓦片模式覆盖。此外，HAADF 成像还显示出清晰的暗单斜菱形图案，具有长程有序平移对称性，不存在原子缺陷。通过 X 射线衍射对合理近似相进行了晶体学验证，确认了其平移对称性。此外，Al（Zr，Sc）相通过晶格相互作用促进了相变过程。这些发现为十边形有理近似物的相变引入了一个新的视角，并拓宽了未来工程应用的领域。
{"title":"Study of engineering developing decagonal-like rational approximant structure of Al–Ni–Cu–Fe–Mn–Cr senary system in aluminum alloy through additive manufacturing","authors":"Kai-Chieh Chang, Fei-Yi Hung, Jun-Ren Zhao","doi":"10.1016/j.mtadv.2024.100513","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100513","url":null,"abstract":"Quasi-periodic materials hold unique properties, but mass-producing bulk materials with such structures remains challenging. The rational approximant phase belongs to the Bravais crystal system but exhibits irrational cut features and diffraction symmetries, which are similar to quasicrystals. This study uses additive manufacturing (AM) and prolonged annealing to create an aluminum-based alloy featuring a quasicrystal-like rational approximant phase, Al(Cu, Ni)(Cr, Mn, Fe), overcoming the production limitations of reproducible quasi-periodic materials. This phase transformation occurs at the Al–AlFeNi interface, resulting in a monoclinic periodic structure with long-range translational symmetry. The structure comprises sublattices of stars and compressed hexagons, forming tile mode coverings with pseudo-five-fold decagonal shield-like tiles (SLTs) through transition-element atoms. Furthermore, HAADF imaging reveals clear dark monoclinic rhombic patterns with long-range ordered translational symmetry, free from atomic defects. The rational approximant phase has been verified crystallography through X-ray diffraction, confirming its translational symmetry. Additionally, the Al(Zr, Sc) phase facilitates the phase transformation process through lattice interactions. These findings introduce a novel perspective on the phase transformation in decagonal-like rational approximants and broaden the realm for future engineering applications.","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"47 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141548423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This review explores the integration of titanium carbide (TiCT) MXene materials with three-dimensional (3D) printing techniques for advanced functional applications. TiCT MXenes exhibit remarkable intrinsic properties like high surface area, metallic conductivity, and flexible surface functionalities. These materials can be associated to 3D printing techniques that offer solutions to conventional techniques’ limitations, enabling the creation of high-performance, free-standing, and multiscale devices with precise control over architecture. Additionally, 3D printing techniques are cost-effective, energy-saving, and sustainable, reducing material waste and carbon footprint. This review begins by presenting an overview of two-dimensional (2D) materials and their distinct characteristics when comparted to the MXenes family, followed by discussions on synthesis routes for 3D printable MXene inks and fabrication methods for complex MXene-based structures. Various applications of 3D-printed MXene architectures are explored, particularly in energy storage devices like supercapacitors and batteries, leveraging MXenes exceptional electrical conductivity and high surface area to enhance energy storage capabilities. Moreover, the potential of 3D-printed MXene architectures in smart devices, incorporating technologies such as artificial intelligence and connectivity features, is highlighted, particularly in smart sensors, biosensors, electromagnetic shielding, and environmental remediation.
{"title":"3D printed MXene architectures for a plethora of smart applications","authors":"Maria Leonor Matias, Cláudia Pereira, Henrique Vazão Almeida, Santanu Jana, Shrabani Panigrahi, Ugur Deneb Menda, Daniela Nunes, Elvira Fortunato, Rodrigo Martins, Suman Nandy","doi":"10.1016/j.mtadv.2024.100512","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100512","url":null,"abstract":"This review explores the integration of titanium carbide (TiCT) MXene materials with three-dimensional (3D) printing techniques for advanced functional applications. TiCT MXenes exhibit remarkable intrinsic properties like high surface area, metallic conductivity, and flexible surface functionalities. These materials can be associated to 3D printing techniques that offer solutions to conventional techniques’ limitations, enabling the creation of high-performance, free-standing, and multiscale devices with precise control over architecture. Additionally, 3D printing techniques are cost-effective, energy-saving, and sustainable, reducing material waste and carbon footprint. This review begins by presenting an overview of two-dimensional (2D) materials and their distinct characteristics when comparted to the MXenes family, followed by discussions on synthesis routes for 3D printable MXene inks and fabrication methods for complex MXene-based structures. Various applications of 3D-printed MXene architectures are explored, particularly in energy storage devices like supercapacitors and batteries, leveraging MXenes exceptional electrical conductivity and high surface area to enhance energy storage capabilities. Moreover, the potential of 3D-printed MXene architectures in smart devices, incorporating technologies such as artificial intelligence and connectivity features, is highlighted, particularly in smart sensors, biosensors, electromagnetic shielding, and environmental remediation.","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"48 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-26DOI: 10.1016/j.mtadv.2024.100510
Sanghyun Kim, Joo-Hyoung Lee
Ammonia (NH) has been a subject of great interest due to its important roles in diverse technological applications. However, high toxicity and corrosiveness of NH has made it an important task to develop an efficient carrier to safely capture NH with high capacity. Here, we employ a machine learning (ML) model to discover high-performance metal organic frameworks (MOFs) that will work as efficient NH carriers. By constructing databases at two distinct conditions, adsorption and desorption, through Grand Canonical Monte Carlo (GCMC) simulations to train ML models, we identify eight novel MOFs as potentially efficient NH carriers through screening the large-scale MOF databases with the trained models and GCMC verification. The identified MOFs exhibit the average NH working capacity exceeding 1100 mg/g, and subsequent molecular dynamics simulations demonstrate mechanical stability of the predicted MOFs. Moreover, analyses of the diffusion mechanism within the proposed MOFs underscore the strong dependence of NH₃ gas diffusivity on the structural details of the materials.
{"title":"Data-driven discovery of novel metal organic frameworks with superior ammonia adsorption capacity","authors":"Sanghyun Kim, Joo-Hyoung Lee","doi":"10.1016/j.mtadv.2024.100510","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100510","url":null,"abstract":"Ammonia (NH) has been a subject of great interest due to its important roles in diverse technological applications. However, high toxicity and corrosiveness of NH has made it an important task to develop an efficient carrier to safely capture NH with high capacity. Here, we employ a machine learning (ML) model to discover high-performance metal organic frameworks (MOFs) that will work as efficient NH carriers. By constructing databases at two distinct conditions, adsorption and desorption, through Grand Canonical Monte Carlo (GCMC) simulations to train ML models, we identify eight novel MOFs as potentially efficient NH carriers through screening the large-scale MOF databases with the trained models and GCMC verification. The identified MOFs exhibit the average NH working capacity exceeding 1100 mg/g, and subsequent molecular dynamics simulations demonstrate mechanical stability of the predicted MOFs. Moreover, analyses of the diffusion mechanism within the proposed MOFs underscore the strong dependence of NH₃ gas diffusivity on the structural details of the materials.","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"11 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141508824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-05-24DOI: 10.1016/j.mtadv.2024.100500
Halima El Aadad, Hicham El Hamzaoui, Gaëlle Brévalle-Wasilewskis, Rémy Bernard, Christophe Kinowski, Yves Quiquempois, Marc Douay
Owning to their intrinsic properties, silica-based glasses are widely used in various technological fields, especially in photonics. However, high degree of flexibility is yet challenging in realization of next-generation miniaturized optical components. In this work, we develop an approach based on ‶Solmers″ hybrid resins allowing versatile two-photon polymerization 3D printing of silica glasses with 23 nm resolution, doping with Germanium and/or rare-earths elements. Other dopants such as gold nanoparticles were also incorporated for localized metallization. After 3D printing and sintering (1100–1300 °C), high optical quality glasses with low surface roughness (<0.2 nm) were obtained. Structural analyses confirmed the amorphous structure of silica glasses. Various mono- or multi-materials microstructures were successfully fabricated on fused silica substrates. Besides, this approach was extended to the functionalization of optical fibers for optical sensing applications in harsh environment (1000 °C). Compared to organic or organic-inorganic materials, these dense silica-based glasses with enhanced optical and structural properties will open new avenues for the development of emerging advanced optical components.
硅基玻璃因其固有特性而被广泛应用于各个技术领域，尤其是光子学领域。然而，在实现下一代微型光学元件时，高度灵活性仍是一项挑战。在这项工作中，我们开发了一种基于‶Solmers″混合树脂的方法，可通过掺杂锗和/或稀土元素，以 23 纳米的分辨率对二氧化硅玻璃进行多功能双光子聚合 3D 打印。此外，还加入了金纳米粒子等其他掺杂剂，以实现局部金属化。经过三维打印和烧结（1100-1300 °C），获得了表面粗糙度较低（<0.2 nm）的高质量光学玻璃。结构分析证实了二氧化硅玻璃的无定形结构。在熔融石英基底上成功制备出了各种单材料或多材料微结构。此外，这种方法还扩展到了光纤的功能化，用于恶劣环境（1000 °C）下的光学传感应用。与有机或有机-无机材料相比，这些具有更强光学和结构特性的致密二氧化硅基玻璃将为开发新兴的先进光学元件开辟新的途径。
{"title":"Solmers: Versatile hybrid resins for nanometric 3D printing of silica-based photonic components","authors":"Halima El Aadad, Hicham El Hamzaoui, Gaëlle Brévalle-Wasilewskis, Rémy Bernard, Christophe Kinowski, Yves Quiquempois, Marc Douay","doi":"10.1016/j.mtadv.2024.100500","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100500","url":null,"abstract":"Owning to their intrinsic properties, silica-based glasses are widely used in various technological fields, especially in photonics. However, high degree of flexibility is yet challenging in realization of next-generation miniaturized optical components. In this work, we develop an approach based on ‶Solmers″ hybrid resins allowing versatile two-photon polymerization 3D printing of silica glasses with 23 nm resolution, doping with Germanium and/or rare-earths elements. Other dopants such as gold nanoparticles were also incorporated for localized metallization. After 3D printing and sintering (1100–1300 °C), high optical quality glasses with low surface roughness (<0.2 nm) were obtained. Structural analyses confirmed the amorphous structure of silica glasses. Various mono- or multi-materials microstructures were successfully fabricated on fused silica substrates. Besides, this approach was extended to the functionalization of optical fibers for optical sensing applications in harsh environment (1000 °C). Compared to organic or organic-inorganic materials, these dense silica-based glasses with enhanced optical and structural properties will open new avenues for the development of emerging advanced optical components.","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"206 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141188473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-05-21DOI: 10.1016/j.mtadv.2024.100501
Rongxin Wang, Zhichao Lin, Xinhua Ouyang
{"title":"Tailoring the permittivity of passivated dyes to achieve stable and efficient perovskite solar cells with modulated defects","authors":"Rongxin Wang, Zhichao Lin, Xinhua Ouyang","doi":"10.1016/j.mtadv.2024.100501","DOIUrl":"https://doi.org/10.1016/j.mtadv.2024.100501","url":null,"abstract":"","PeriodicalId":48495,"journal":{"name":"Materials Today Advances","volume":"23 1","pages":""},"PeriodicalIF":10.0,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141147919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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