2D Materials: Preparation, Properties, Modeling & Applications: Processing, Characterization & Applications I
Sponsored by: TMS Functional Materials Division, TMS: Thin Films and Interfaces Committee
Program Organizers: Nuggehalli Ravindra, New Jersey Institute of Technology; Madan Dubey, US Army Research Laboratory; Sufian Abedrabbo, Khalifa University; Hesam Askari, University Of Rochester; Gerald Ferblantier, University of Strasbourg - IUT LP / ICube Laboratory - CNRS; Ramana Chintalapalle, University of Texas at El Paso; Joshua Young, New Jersey Institute of Technology; Adele Carrado, University of Strasbourg; Karine Mougin, Cnrs, Is2m; Heinz Palkowski, Clausthal University of Technology
Tuesday 8:00 AM
March 21, 2023
Room: Aqua AB
Location: Hilton
Session Chair: Ramana Chintalapalle, University of Texas at El Paso; Gerald Ferblantier, University of Strasbourg - IUT LP / ICube Laboratory - CNRS
8:00 AM Introductory Comments
8:05 AM
Investigation of Defects Produced by H and O Ion Irradiations in MoS2: Aaron Rabin1; Assel Aitkaliyeva1; Zhihan Hu2; Lin Shao2; 1University of Florida; 2Texas A&M University
Record-breaking optoelectronic characteristics and the still-emerging physics of 2D and topological phases, combined with the modularity of 2D materials, promise significant materials advances in semiconductor electronics and emissive and optoelectronic materials. At the limit of single sheets, 2D materials can sustain significantly higher levels of strain than traditional semiconductors. Consequently, strain induced by stretching or compressing the 2D layers has emerged as an important parameter, leading to seemingly endless opportunities to alter electronic, magnetic, optical, mechanical, and chemical properties. In this contribution, we investigate strain induced in 2D MoS2 deposited on various substrates (SiO2, SiC, GaAs, InP) using combination of experiments and modeling. Since the primary goal of this work is to investigate strain in MoS2, we maximize the strain by introducing defects with ion irradiation, identify the role a substrate plays in production of defects, and establish correlation between strain and individual substrates.
8:25 AM Invited
Synthesis of Transition Metal Dichalcogenides on Oxide Surfaces: Maria Gabriela Sales1; Peter Litwin1; Stephen McDonnell1; 1University of Virginia
2D materials, which include graphene, hexagonal boron nitride, and a plethora of transition metal dichalcogenide (TMDC) combinations, have electronic structures exhibiting metallic, semiconducting, and insulating properties. This promises devices with scalability to the atomic limit combined with tunable bandgaps that can be direct or indirect and defect free interfaces. Presented will be our summary of our recent work investigating the deposition of TMDCs on ferroelectric and linear dielectric substrates. We will show how deposition conditions can impact not just the grown material, but also the substrate. During growths, chalcogens can diffuse into oxide substrates resulting in Fermi level shifts which we speculate is due to oxygen vacancy passivation. This will be important for integration of these materials into nanoelectronics device architectures.
8:50 AM Invited
Stimuli Responsive Multi-functional 2D and 3D Nanoporous Materials in Condensed Phases: Mohammad R. Momeni1; 1University of Missouri - Kansas City
Large number of degrees of freedom and complex and often quantum-mechanical nature of reactions in condensed phases hinder atomistic-level characterization and understanding of structure-functionality relationships. Novel computational platforms should be created which benefit from the efficiency of classical molecular dynamics but at the same time retain the accuracy of quantum-mechanical calculations. Here, I will discuss our recent computational developments as implemented in our open-source software DL_POLY Quantum in the context of two families of nanoporous materials: 2D layered metal-organic frameworks (MOFs) and 3D zeolitic-imidazolate frameworks (ZIFs). I will show how theory can shed light on the responsive nature of 2D MOF architectures to external stimuli including temperature and humidity. For the ZIF family, I will discuss two cases of (i) atomistic molecular dynamics simulations applied to large realistic nanoparticles in aqueous solution and (ii) the effects of incorporating nuclear quantum effects into the simulations using Feynman’s path integral formalism.
9:15 AM Invited
2-dimensional and Layered Nanomaterial Inks for Additive Electronic Manufacturing: Dave Estrada1; 1Boise State University
Materials jetting platforms such as inkjet printing (IJP), aerosol jet printing (AJP), plasma jet printing (PJP), and electrohydrodynamic jet printing (EJP) are promising techniques for direct deposition of functional 2-dimensional and layered nanomaterials. Such printers have significant advantages over standard microfabrication techniques, including low cost, noncontact printing, rapid prototyping, and compatibility with roll-to-roll production of electronic devices and sensors on flexible substrates. However, formulating stable inks which can meet the various rheological requirements of these various platforms can be quite challenging. This talk provides an overview of recent developments in 2D and layered nanomaterial ink for different materials jetting platforms including graphene, transition metal dichalcogenides, thermoelectrics, and MXene based inks for a variety of additive electronics manufacturing applications. Such multifunctional material inks highlight a new dimension for research on next-generation printing of electronic devices such as low-cost sensors, energy conversion and storage devices, and microscale electronics.
9:40 AM Break
10:00 AM Invited
Dual-frequency Ultrasound-assisted Exfoliation of Graphene: Mechanisms and Implementation: Dmitry Eskin1; Anastasia Tyurnina1; Justin Morton2; Amanpreet Kaur2; Nicole Grobert3; Kyriakos Porfyrakis4; Jiawei Mi5; Iakovos Tzanakis2; 1Brunel University; 2Oxford Brookes University; 3University of Oxford; 4University of Greenwich; 5University of Hull
There is an urgent need for the scalable production of high-quality 2D materials (e.g., graphene) to supply ever-growing range of applications. Yet the currently adopted technologies use harsh and harmful organic solvents (e.g., NMP) to promote exfoliation, followed by high-shear or ultrasonication for the dispersion of the exfoliated flakes. In this presentation we describe a cost-efficient and eco-friendly method for producing controllable few-layer graphene (5-layers or less) with reasonable sizes (up to 1 µm2) and high yield (up to 10%) in less than 2-hrs using pure water (a common green solvent) as a medium and dual-frequency (20 kHz and 1 MHz) ultrasound configuration, which enables both physico-mechanical exfoliation and uniform dispersion. The mechanisms involved are studied using in-situ observations and acoustic pressure measurements. An optimum combination of ultrasonication parameters was identified and confirmed by structural characterisation of the end-product. Examples of practical implementation are given.
10:25 AM Invited
Transferrable Computational Framework based on Density Functional Theory for Study and Design of 2D Materials: From Battery to Sensing Applications: Mohsen Asle Zaeem1; 1Colorado School of Mines
A transferrable computational framework based on density functional theory and ab initio molecular dynamics will be presented to study and design different 2D materials for applications ranging from metal-ion batteries to gas sensors. Examples will include investigating the charge transfer, electronic, lithiation and delithiation properties of pristine and defect-filled Ca2C MXene and BC3 monolayers for designing high capacity metal-ion rechargeable battery anode. In addition, we will show our recent progress in designing gas sensors based on different 2D materials such as Si2BN, Ti2CX2 (X=F, O, OH) MXenes, BP, and RuC, by analyzing the adsorption energy, charge transfer, electronic properties, and desorption time of different atmospheric toxic gas molecules adsorbed on these 2D materials. The results show the possibility of a large number of adsorption-desorption cycles with ultra-low temperature-dependent recovery time suitable for efficient gas sensors.
10:50 AM Invited
Process-structure-property Relationships in Crystalline Polymer Processing: Michael Jaffe1; 1New Jersey Innovation Institute
Over the past several decades, much of what had been a thriving US fiber production industry has moved to countries with developing economies and large populations. This has led to a diminution of fiber R&D in US (and western European), Universities, Corporations and Government Laboratories. While some work persists, mainly in the areas of biomedically relevant fiber constructs and nanofiber production, little R&D remains in the understanding and optimization of large scale production of fibers for textile, industrial or medical applications. Fiber formation from crystalline and liquid crystalline polymers provides a unique area for understanding the impact of process variables, especially stress and cooling rates, on the properties and performance of polymer extrudates. In addition, new work on high performance PE fibers and 2D polymers will be presented.