2D Materials – Preparation, Properties & Applications: Session II
Sponsored by: TMS Functional Materials Division, TMS: Thin Films and Interfaces Committee
Program Organizers: Nuggehalli Ravindra, New Jersey Institute of Technology; Ramana Chintalapalle, University of Texas at El Paso; Gerald Ferblantier, University of Strasbourg - IUT LP / ICube Laboratory - CNRS; Sufian Abedrabbo, Khalifa University

Monday 2:00 PM
February 28, 2022
Room: 252C
Location: Anaheim Convention Center

Session Chair: Sufian Abedrabbo, Khalifa University; Gerald Ferblantier, Strasbourg University

2:00 PM Introductory Comments

2:10 PM  
Chemisorption of Gadolinium Ions on 2D-g-C3N4 for an Efficient Piezo-photocatalytic Remediation of Kanamycin Sulfate: Saikat Kuila1; Tarun Kundu1; 1Indian Institute of Technology Kharagpur
    In the current study, gadolinium ions accumulated two-dimensional graphitic carbon nitride (Gd3+-2D-g-C3N4) is synthesized through a single-step chemical adsorption methodology. This chemisorption causes 2D planar defects incorporation in Gd3+-2D-g-C3N4, as confirmed through the X-ray diffraction (full width at half maximum (FWHM)) and high-resolution transmission electron microscopy studies. The thickness of Gd3+-2D-g-C3N4 is also increased from 6 nm to 9 nm in the atomic force microscopy thickness profile. Gd3+-2D-g-C3N4, as compared to 2D-g-C3N4, depicts fine-tuned band gap energies (Eg; 2.81 to 1.83 eV), modified specific surface area (SBET; 69.12 to 109.8 m2/g), and increased Raman intensity ratio (ID/IG; 0.72 to 1.05). Furthermore, the piezo-photocatalytic applicability of Gd3+-2D-g-C3N4 is further checked with antibiotic kanamycin sulfate (KS) remediation. The remediation efficiency for Gd3+-2D-g-C3N4 has increased up to 24% (89% in 120 min) compared to pristine 2D-g-C3N4. KS remediation is further confirmed through HPLC and LC-MS analyses.

2:30 PM  
Effect of Pore Alignment in the Mechanical Properties of 2D Material 3D Foam – Polymer Composites: Kazue Orikasa1; Arvind Agarwal1; 1Florida International University
    Three dimensional (3D) free standing foam structures of two dimensional (2D) materials have proven to be excellent reinforcements for polymer nanocomposites due to their excellent thermal conductivity and electrical insulating properties. However, the mechanical properties of these free standing 3D architectures of 2D materials, such as Boron Nitride Nanoplatelet (BNNP) foam, are strongly dependent on their pore alignment. To further understand the effect of pore alignment in the mechanical properties of these composites, BNNP free standing foam and Polydimethylsiloxane (PDMS) composites were fabricated. Free standing foams with varying foam pore alignment were fabricated and mechanically characterized. The composites with high pore alignment exhibited 1.6 and 1.7 times failure strain and tensile strength values respectively than those with poor pore alignment. The improvement in the mechanical properties of the polymer nanocomposites due to increased foam structure pore alignment will be discussed in detail as well as potential applications of these composites.

2:50 PM  
Elastic Response and Strain Solitons Behavior of Molybdenum Ditelluride (MoTe2) Based 2D Van der Waals Heterostructure: Aditya Dey1; Shoieb Chowdhury1; Hesam Askari1; 1University of Rochester
    Advances in fabrication methods of 2D materials have resulted in innovative stacking techniques such as Van der Waals (vdW) heterostructures. By controlling the stacking parameters such as types of monolayer and relative rotation angle between two layers, their mechanical and electrical properties can be significantly altered. We employ a combination of molecular dynamics (MD) and Density Functional Theory (DFT) simulations to understand the effects of stacking orientation, and type in MoTe2-based vdW heterostructures. These systems include MoTe2 twisted bilayer and other vertical heterostructures namely MoTe2/graphene and \MoTe2/MoS2. We use DFT to obtain atomic scale information to develop accurate interlayer potentials needed for MD method. DFT results also present the band structure and optical spectrum of the MD predicted lattice mismatch induced intrinsic elastic deformation patterns. Using MD simulations we study the formation and propagation of strain solitons under applied strain and compare with pristine MoTe2 results.

3:10 PM  Invited
NOW ON DEMAND ONLY: Dispersing Two-dimensional Ti3C2Tx MXene Nanosheets in Nonpolar Organic Solvents within Minutes: Bin Yuan1; Chunshan Hu1; Azahar Ali1; Rahul Panat1; 1Carnegie Mellon University
    Two-dimensional titanium carbide (Ti3C2Tx) MXene has attracted tremendous attention due to its excellent potential applications in a variety of fields, such as energy storage, advanced composites, and membranes. However, its potential is greatly limited by the fact that pristine MXene only disperses well in polar solvents and its degradation in them. Even though several approaches that enable the dispersing of MXene in nonpolar organic solvents by surface modification have been reported, they are either too complex, time consuming, or not scalable. We report here a simple and scalable approach that can quickly (< 20 min) disperse MXene in commonly used nonpolar organic solvents, such as toluene. With the assistance of its surface capping ligand, MXene stayed colloidally stable over a month without noticeable degradation. This approach opens the door to solution-process MXene in the other nonpolar world.

3:40 PM Break

4:00 PM  
High Fidelity Multi-physics Numerical Modelling of Ultrasonic Bubble Dynamics and Liquid Exfoliation of 2D Graphite: Ling Qin1; Barbara Maciejewska2; Kyriakos Porfyrakis3; Iakovos Tzanakis4; Nicole Grobert2; Dmitry Eskin5; Jiawei Mi1; 1University of Hull; 2University of Oxford; 3University of Greenwich; 4Oxford Brookes University; 5Brunel University London
    Ultrasound liquid-phase exfoliation (ULPE) is the principal method for manufacturing two-dimensional (2D) materials in large quantities with a good balance between improved materials quality and reduced cost. Previous studies have demonstrated the acoustic pressure and cavitation bubbe implosion induced shock wave are the dominant parameters that affect the nanolayer exfoliation of graphite. Numerical modellings on the cavitation bubbles dynamics and their interaction with 2D materials have been also developed to understand the complex multi-timescale and multiphysics phenomena. However, due to the difficulty and challenges in obtaining real-time data for model validation, there are often a lot of assumptions in those previous numerical models which often cause inaccurate calculation or prediction, especially in the phenomena related to bubble dynamics and implosion. Here, we present very recent research on predicting cavitation bubble dynamics and their effects on graphite exfoliation in liquid medium at the sub-microsecond time resolution using multi-physics numerical modelling, which is validated by ultrafast synchrotron X-ray experiments (up to 271,554 fps). Such high fidelity numerical modelling could offer more quantitative insight into bubble oscillation, coalescence, and implosion, as well as their effects on the exfoliation behaviour at the sub-microsecond time resolution. The modelling is a powerful tool for revealing the underlying science of the ultrasonic exfoliation of 2D materials.

4:20 PM  
Novel Approach to Produce Thick CNT Based Bucky Paper for Radar Absorption and EMI Shielding Applications: Syed Sajl1; Rajakumar Devarapalli1; Daniel Choi1; Shaohong Luo1; 1Khalifa University
    Bucky papers with thickness of more 400 μm are very important for many applications such as Radar Absorbing Materials (RAM), Electromagnetic interference shielding (EMI), super-capacitors and lithium-ion battery (LIB). CNT Buckypaper is a thin sheet made from an aggregate of carbon nanotubes. Literature studies show the thickness of single bucky paper produced by film casting method is in the range of 40-100 μm1. This study shares the preliminary work carried as an attempt to produce super-thick bucky papers by film casting process. This particular Buckypaper has been observed to show improved EMI Shielding and RAM Properties.

4:40 PM  
Structural Phase Transition and Pseudoelastic Behavior in Strained Monolayer Molybdenum Ditelluride (MoTe2 ): Shoieb Ahmed Chowdhury1; Aditya Dey1; Hesam Askari1; 1University of Rochester
    Two-dimensional transition metal dichalcogenides (TMDs) are known for their excellent mechanical and opto-electronic properties, including phase switching behavior under strain. We used uniaxial loading in molecular dynamics (MD) simulations to show lattice reconfiguration from hexagonal (1H) to monoclinic phase in monolayer Molybdenum Ditelluride (MoTe2 ). We found that the extent of this change is dependent on loading orientation and the new phase is fully reversible upon unloading, resulting in pseudoelastic behavior. We analyzed the reconfigured structure using Density Functional Theory (DFT) to assess stability of the new phase and its electrical and optical properties. Calculation of cohesive energy and phonon dispersion spectrum in DFT shows that the new phase is both energetically feasible and dynamically stable. The optical properties of the monoclinic phase displayed notable change compared to initial hexagonal structure. In addition, DFT results showed that the electrical characteristics of MoTe2 undergo transition from semiconducting to metallic.