Machine learning and high-throughput robust design of P3HT-CNT composite thin films for high electrical conductivity
Daniil Bash, Yongqiang Cai, Vijila Chellappan, Swee Liang Wong, Yang Xu, Pawan Kumar, Jin Da Tan, Anas Abutaha, Jayce Cheng, Yee Fun Lim, Siyu Tian, Danny Zekun… 展开作者
Daniil Bash, Yongqiang Cai, Vijila Chellappan, Swee Liang Wong, Yang Xu, Pawan Kumar, Jin Da Tan, Anas Abutaha, Jayce Cheng, Yee Fun Lim, Siyu Tian, Danny Zekun Ren, Flore Mekki-Barrada, Wai Kuan Wong, Jatin Kumar, Saif Khan, Qianxiao Li, Tonio Buonassisi, Kedar Hippalgaonkar
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10 pages, 5 figures, includes Supplementary Information
Combining high-throughput experiments with machine learning allows quick optimization of parameter spaces towards achieving target properties. In this study, we demonstrate that machine learning, combined with multi-labeled datasets, can additionally be used for scientific understanding and hypothesis testing. We introduce an automated flow system with high-throughput drop-casting for thin film preparation, followed by fast characterization of optical and electrical properties, with the capability to complete one cycle of learning of fully labeled ~160 samples in a single day. We combine regio-regular poly-3-hexylthiophene with various carbon nanotubes to achieve electrical conductivities as high as 1200 S/cm. Interestingly, a non-intuitive local optimum emerges when 10% of double-walled carbon nanotubes are added with long single wall carbon nanotubes, where the conductivity is seen to be as high as 700 S/cm, which we subsequently explain with high fidelity optical characterization. Employing dataset resampling strategies and graph-based regressions allows us to account for experimental cost and uncertainty estimation of correlated multi-outputs, and supports the proving of the hypothesis linking charge delocalization to electrical conductivity. We therefore present a robust machine-learning driven high-throughput experimental scheme that can be applied to optimize and understand properties of composites, or hybrid organic-inorganic materials.
In the present work, the morphology and the electrical and thermal conduction properties of co-continuous poly(vinylidene fluoride) (PVDF), maleated polypropylene (PPgMA) and multiwall carbon nanotubes (CNT) nanostructured blends are investigated. CNT preferentially locates in the PPgMA phase and clearly causes a refinement in the co-continuous structure. Electrical conductivity experiments show that nanocomposites are well above the percolation threshold and evidence for one order of magnitude enhancement in conductivity for the co-continuous nanocomposites compared to the monophasic nanocomp…
Composites of direct-spun carbon nanotube (CNT) mats and epoxy are manufactured and tested in order to determine their mechanical and electrical properties. The mats are spun directly from a floating catalyst, chemical vapour deposition reactor. The volume fraction of epoxy is varied widely by suitable dilution of the epoxy resin with acetone. Subsequent evaporation of the acetone, followed by a cure cycle, leads to composites of varying volume fraction of CNT, epoxy and air. The modulus, strength, electrical conductivity and piezoresistivity of the composites are measured. The CNT mats and th…
Fibres of ultralong and aligned carbon nanotubes (CNT) have axial properties above reference engineering materials, proving to be exceptional materials for application in structural composites, energy storage and other devices. For CNT fibres produced by direct spinning from floating catalyst chemical vapor deposition (FCCVD), a scaled-up method, the challenge is to simultaneously achieve high process conversion and high-performance properties. This work presents a parametric study of the CNT fibre spinning process by establishing the relation between synthesis conditions, molecular compositio…
Recent advances in nanotechnology have provided new materials which have the potential to surpass copper and aluminum alloys in electrical conductivity, weight and ampacity [2-6]. Among these carbon nanotubes (CNTs) stand out due to their remarkable thermal and electrical conductivity and ampacity (103 times of copper), low density, abundance of precursor materials and supreme mechanical properties. However, making these materials into a continuous fiber or macrostructures has remained the main obstacle. A promising approach to tackle this issue is employing CNTs as nanofillers in copper matri…
Carbon nanotube (CNTs) networks embedded in polymer matrix have been extensively studied over the recent years as a flexible thermoelectric (TE) transport medium. However, their power factor has been largely limited by the relatively inefficient tunneling transport at junctions between CNTs and the low density of conducting channels through the networks. In this work, we demonstrate that significant enhancement of power factor is possible by adding electrically insulating microscale particles in CNT networks. When silica particles of a few micrometer diameters were co-embedded in single-walled…
We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite element modelling with a mixed micromechanics formulation. The latter is used to estimate the constitutive properties of CNT-based composites, including the elastic tensor, fracture energy, electrical conductivity, and linear piezoresistive coefficients. These properties are inputted into a coupled electro-structural finite element model, which simulates the…
In the quest to increase battery performance, nanostructuring battery electrodes gives access to architectures with electrical conductivity and solid-state diffusion regimes not accessible with traditional electrodes based on aggregated spherical microparticles, while often also contributing to the cyclability of otherwise unstable active materials. This work describes electrodes where active material and current collector are formed as a single nanostructured composite network, consisting of macroscopic fabrics of carbon nanotube fibers covered with conformal MoS2 grown preferentially aligned…
Downsizing well-established materials to the nanoscale is a key route to novel functionalities, in particular if different functionalities are merged in hybrid nanomaterials. Hybrid carbon-based hierarchical nanostructures are particularly promising for electrochemical energy storage since they combine benefits of nanosize effects, enhanced electrical conductivity and integrity of bulk materials. We show that endohedral multiwalled carbon nanotubes (CNT) encapsulating high-capacity (here: conversion and alloying) electrode materials have a high potential for use in anode materials for lithium-…
Polydimethylsiloxane (PDMS) is an insulator and it is commonly used in fabrication of micro-structures but there is a need of electrical conductive PDMS. Therefore, this research is mainly focused on producing PDMS nanocomposites with high electrical conductivity. Thus, we produced highly conductive PDMS nanocomposites which were filled with multiwalled carbon nanotubes (MWCNTs) and graphene nanoplatelets (GNPs). Due to the synergistic effect between CNTs and GNPs inside a polymeric matrix, we expected to obtain more conductive nanocomposites than PDMS nanocomposite filled with only CNTs. Addi…
Corrosion is an inevitable phenomenon that is inherent in metals and even though there has been significant research on this subject, no ideal protection has been discovered to fully prevent corrosion. However, methods such as using protective coatings, and modifying the structure or composition of the material have been used to slow down gradual corrosion and fortunately they proved to be quite beneficial. The research focus has shifted to integrating novel materials and structures to improve the corrosion resistance of composites. Carbon nanotubes (CNTs) are an attractive and promising fille…
Printed electronics rely on the deposition of conductive liquid inks, typically onto polymeric or paper substrates. Among available conductive fillers for use in electronic inks, carbon nanotubes (CNTs) have high conductivity, low density, processability at low temperatures, and intrinsic mechanical flexibility. However, the electrical conductivity of printed CNT structures has been limited by CNT quality and concentration, and by the need for nonconductive modifiers to make the ink stable and extrudable. This study introduces a polymer-free, printable aqueous CNT ink, and presents the relatio…
Carbon nanotube fibers are materials with an exceptional combination of properties, including higher toughness than carbon fibers, electrical conductivity above metals, large specific surface area (250 $\frac{m^2}{g}$) and high electrochemical stability. As such, they are a key component in various multifunctional structures combining augmented mechanical properties with efficient interfacial energy storage/transfer processes. This work presents a thorough XPS study of CNT fibers subjected to different purification and chemical treatments, including spatially-resolved micro XPS synchrotron mea…
We perform systematic numerical simulations for carbon nanotube (CNT) film microstrip antennas to fabricate flexible and durable applications in terms of various device design parameters. The selection of appropriate materials for conductive films and a substrate of the conformable and robust microstrip antennas are crucial to increase the radiation efficiency and to reduce the losses while maintaining the mechanical properties. CNTs have been spotlighted as a promising nano-material, exhibiting excellent electrical and mechanical performances as desirable features for microwave wearable devic…
This work presents a method to produce structural composites capable of energy storage. They are produced by integrating thin sandwich structures of CNT fiber veils and an ionic liquid-based polymer electrolyte between carbon fiber plies, followed by infusion and curing of an epoxy resin. The resulting structure behaves simultaneously as an electric double-layer capacitor and a structural composite, with flexural modulus of 60 GPa and flexural strength of 153 MPa, combined with 88 mF/g of specific capacitance and the highest power (30 W/kg) and energy (37.5 mWh/kg) densities reported so far fo…
The electrical characterisation of graphene, either in plane sheets or in properly geometrised form can be approached using non-contact methods already employed for thin film materials. The extraordinary thinness (and, correspondingly, the volume) of graphene, however, makes the proper application of these methods difficult. The electrical properties of interest (sheet electrical resistivity/conductivity, concentration and mobility of charge carriers) must be indirectly derived from the measurement outcome by geometrical and electrical modelling; the assumptions behind such models (e.g., unifo…
We present quantum simulations of carbon nanotube field-effect transistors (CNT-FETs) based on top-gated architectures and compare to electrical characterization on devices with 15 nm channel lengths. A non-equilibrium Green's function (NEGF) quantum transport method coupled with a $\vec{k} \cdot \vec{p}$ description of the electronic structure is demonstrated to achieve excellent agreement with the reported experimental data. Factors influencing the electrostatic control of the channel are investigated and reveal that detailed modeling of the electrostatics and the electronic band structure o…
Laser Annealing of Transparent ZnO Thin Films: A Route to Improve Electrical Conductivity and Oxygen Sensing Capabilities
Instituto de Nanociencia y Materiales de Aragón, CSIC-Universidad de Zaragoza（阿拉贡纳米科学与材料研究所，西班牙科学理事会-萨拉戈萨大学）；Univ. Grenoble Alpes, CNRS, Grenoble INP, LMGP（格勒诺布尔阿尔卑斯大学，法国国家科学研究中心，格勒诺布尔理工学院）
Two-dimensional (2D) materials assembled into van der Waals (vdW) heterostructures contain unlimited combinations of mechanical, optical, and electrical properties that can be harnessed for potential device applications. Critically, these structures require control over interfacial adhesion in order for them to be constructed and to have enough integrity to survive industrial fabrication processes upon their integration. Here, we promptly determine the quality of adhesion of various exfoliated 2D materials on conventional SiO$_{2}$/Si substrates using ultrasonic delamination threshold testing.…
