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We study the energetic stability and the local electronic structure of the general twisted trilayer graphene (TTG) with the top and bottom layers rotated with respect to the middle layer respectively by $\theta$ and $\theta'$. Approximate…
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
The nature of the correlated phases found in some graphene heterostructures is under debate. We use dynamical mean-field theory (DMFT) to analyze the effect of local correlations close to half-filling on one of such systems, the ABC…
Excitation energy transfer (EET) in an organic/inorganic nanohybrid system, composed of a single \textit{para}-sexiphenyl (6P) molecule physisorbed on a finite-sized MoS$_2$ nanoflake, is investigated theoretically. % The electronic…
Controlling and understanding electron correlations in quantum matter is one of the most challenging tasks in materials engineering. In the past years a plethora of new puzzling correlated states have been found by carefully stacking and…
The electronic and structural properties of atomically thin materials can be controllably tuned by assembling them with an interlayer twist. During this process, constituent layers spontaneously rearrange themselves in search of a lowest…
The structure of the electrical double layer (EDL) formed near graphene in aqueous environments strongly impacts its performance for a plethora of applications, including capacitive deionization. In particular, adsorption and organization…
The tight-binding model is closely associated with the modified random-phase approximation to thoroughly explore the electron-electron interactions in trilayer AB-stacked graphene. The intralayer and interlayer atomic/Coulomb interactions…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
Graphene-based multilayer systems serve as versatile platforms for exploring the interplay between electron correlation and topology, thanks to distinctive low-energy bands marked by significant quantum metric and Berry curvature from…
Electron transfer organic reaction rates are considered employing the classic physical picture of Marcus wherein the heats of reaction are deposited as the energy of low frequency mechanical oscillations of reconfigured molecular positions.…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
A theoretical framework incorporating atomic-level interfacial details is derived to include the electronic structure of buried interfaces and describe the behavior of charge carriers in heterostructures in the presence of finite…
We obtain the local density of states (LDOS) for any nanoplasmonic system in the frequency range dominated by a localized surface plasmon. By including the Ohmic losses in a consistent way, we show that the plasmon LDOS is proportional to…
We present theoretical models for the time-dependent voltage of an electrochemical cell in response to a current step, including effects of diffuse charge (or "space charge") near the electrodes on Faradaic reaction kinetics. The full model…
At near-parallel orientation, twisted bilayer of transition metal dichalcogenides exhibit inter-layer charge transfer-driven out-of-plane ferroelectricity that may lead to unique electronic device architectures. Here we report detailed…
Hybrid materials are crucial in photovoltaics where the overall efficiency of the heterostructure is closely related to the level of charge transfer at the interface. Here, using various metal / poly(3-hexylthiophene)(P3HT) heterostructure…
We have discovered a new nontrivial aspect of electronic topological transition (ETT) in a 2D free fermion system on a square lattice. The corresponding exotic quantum critical point, \delta=\delta_c, T=0, (n=1-\delta is an electron…