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In a pouch cell battery, the intercalation of lithium ions into the active particles means the electrodes want to expand. However, since the electrodes are attached to stiff current collectors, this expansion is constrained, leading to a…
We present a physics-based circuit-compatible model for pH-sensitive field-effect transistors based on two-dimensional (2D) materials. The electrostatics along the electrolyte-gated 2D-semiconductor stack is treated by solving the Poisson…
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
Adding porosity to battery electrodes is believed to be universally useful for adding space to accommodate volumetric expansion, electrolyte access to all active materials, helping to mitigate poor C-rate performance for thicker electrodes…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
Two-dimensional (2D) materials are particularly attractive to build the channel of next-generation field-effect transistors (FETs) with gate lengths below 10-15 nm. Because the 2D technology has not yet reached the same level of maturity as…
The mechanism of resistive switching in two-dimensional (2D) semiconductor-based memristors is intriguing, and our conventional knowledge of bulk-oxide based memristors does not apply to these devices. Experimental data indicate that the…
In this second part of a series we attempt to construct an empirical model that can mimick all experimental observations made regarding the role of an alternative interleaved scan pattern in STEM imaging on the beam damage in a specific…
Pseudocapacitors have been experimentally studied for many years in electric energy storage. However, first principles understanding of the pseudocapacitive behavior is still not satisfactory due to the complexity involved in modeling…
The studies of the nonlinear optical (NLO) properties of the transition metal dichalcogenides (TMDs) coupled with photoactive particles, plasmonic nanocavities, waveguides, and metamaterials remain in their infancy. This study investigates…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
Monolayer two-dimensional transitional metal dichalcogenides, such as MoS2, WS2 and WSe2, are direct band gap semiconductors with large exciton binding energy. They attract growing attentions for opto-electronic applications including solar…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Interfacial charge transfer is widely assumed to obey Butler-Volmer kinetics. For certain liquid-solid interfaces, Marcus-Hush-Chidsey theory is more accurate and predictive, but it has not been applied to porous electrodes. Here we report…
A multiscale simulation approach is developed to simulate the contact transport properties between semimetal to a monolayer two-dimensional (2D) transition metal dichalcogenide (TMDC) semiconductor. The results elucidate the mechanisms for…
We demonstrate how hybridization between a two-dimensional material and its substrate can lead to an apparent heavy doping, using the example of monolayer TaS$_2$ grown on Au(111). Combining $\textit{ab-initio}$ calculations, scanning…
Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at…
This paper examines the problem of estimating the parameters of a Lithium-Sulfur (LiS) battery from experimental cycling data. LiS batteries are attractive compared to traditional Lithium-Ion batteries, thanks largely to their potential to…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
Solid ionic conductors are essential components of batteries and fuel cells. In many cases, ionic conduction through crystalline materials with substitutional disorder can be modeled with atomic-scale lattice model percolation simulations.…