Molecular dynamics simulations of electrochemical interfaces

L Zeng, J Peng, J Zhang, X Tan, X Ji, S Li… - The Journal of Chemical …, 2023 - pubs.aip.org
Molecular dynamics (MD) simulations have become a powerful tool for investigating
electrical double layers (EDLs), which play a crucial role in various electrochemical devices …

Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors

X Lin, SR Tee, PRC Kent, DJ Searles… - Journal of Chemical …, 2024 - ACS Publications
We describe a method for modeling constant-potential charges in heteroatomic electrodes,
keeping pace with the increasing complexity of electrode composition and nanostructure in …

Effect of side chain modifications in imidazolium ionic liquids on the properties of the electrical double layer at a molybdenum disulfide electrode

Z Gong, AAH Padua - The Journal of Chemical Physics, 2021 - pubs.aip.org
Knowledge of how the molecular structures of ionic liquids (ILs) affect their properties at
electrified interfaces is key to the rational design of ILs for electric applications. Polarizable …

Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors

T Sohier, M Gibertini, MJ Verstraete - Physical Review Materials, 2021 - APS
Van der Waals heterostructures provide a versatile tool to not only protect or control, but also
enhance the properties of a 2D material. We use ab initio calculations and semianalytical …

Heterogeneous integrated phase modulator based on two-dimensional layered materials

H Chen, Z Zhao, Z Zhang, G Wang, J Li, Z Shang… - Photonics …, 2022 - opg.optica.org
Silicon nitride, with ultralow propagation loss and a wide transparency window, offers an
exciting platform to explore integrated photonic devices for various emerging applications. It …

Structural, dynamical, and electronic properties of the ionic liquid 1-ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide

K Ishisone, G Ori, M Boero - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
We provide a microscopic insight, both structural and electronic, into the multifold
interactions occurring in the ionic liquid 1-ethyl-3-methylimidazolium bis …

Realizing Wafer‐Scale and Low‐Voltage Operation MoS2 Transistors via Electrolyte Gating

H Tang, W Niu, F Liao, H Zhang, H Xu… - Advanced Electronic …, 2020 - Wiley Online Library
Electrolyte gating, based on the electric double‐layer effect, has been widely used for 2D
layered materials (2DLMs), since it is capable of inducing an ultrahigh charge‐carrier …

Influence of cation size and polarity on charge transport in ionic liquid based electrolytes

B Aydin, S Oner, C Zafer, C Varlikli - Israel Journal of Chemistry, 2022 - Wiley Online Library
Imidazolium‐based ionic liquids (ILs) with allyl and ether side chains were synthesized and
characterized. Comprehensive structural and photoelectrochemical characterizations were …

Spectroscopic Tools to Investigate the Electrochemical Doping Kinetics and Efficiency in Organic Semiconductors

O Bardagot, N Banerji - Chimia, 2022 - ojs.chimia.ch
Understanding the electrochemical doping of organic semiconductors plays a crucial role in
the current development of organic electronics. In this short review, we present how …