Related papers: Stacking-Dependent Spatial Charge Separation in Gr…
Simulation and experimental studies have demonstrated non-equilibrium ordering in driven colloidal suspensions: with increasing driving force, a uniform colloidal mixture transforms into a locally demixed state characterized by the lane…
Here, we report an alternative route to achieve two dimensional electron gas (2DEG) in a semiconductor structure. It has been shown that charge accumulation on the side facets can lead to the formation of 2DEG in a network of c-axis…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
Placing graphene on SnS2 results in significant charge transfer, on the order of 10^13/cm^2, from the graphene to the SnS2, and the charge transfer results in a negative Schottky barrier contact for electron injection from the graphene into…
We use interlayer tunneling to study bilayer 2D electron systems at $\nu_T = 1$ over a wide range of charge density imbalance, $\Delta \nu =\nu_1-\nu_2$, between the two layers. We find that the strongly enhanced tunneling associated with…
Photo-induced charge separation in nanowires or molecular wires had been studied in previous experiments and simulations. Most researches deal with the carrier diffusions with the classical phenomenological models, or the static energy…
Using density functional calculations, we investigate the structural and magnetic properties of ultrathin Gd and Gd-carbide nanowires (NWs) encapsulated in narrow carbon nanotubes (CNTs). The equilibrium geometry of an encapsulated (2…
Electric capacitors are commonly used in electronic circuits for short-term storage of small amounts of energy. It is desirable however to use capacitors to store much larger energy amounts to replace rechargeable batteries. Unfortunately,…
Understanding interfacial interactions in two-dimensional (2D) heterostructures is essential for advancing optoelectronic and quantum technologies. We investigate metal-organic chemical vapor deposition (MOCVD)-grown WSe$_2$ films (one to…
The cubic (c) and monoclinic (m) polymorphs of Gd2O3 were studied using the combined analysis of several materials science techniques - X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and…
A range of twist angles between adjacent surfaces/volumes are intrinsic to natural graphite or artificially design in multi-layer graphene. In addition, stacking faults can be created by the application of mechanic, electric or magnetic…
We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We…
Different stacking sequences of graphene are investigated using a combination of experimental and theoretical methods. The high-resolution transmission electron microscopy (HRTEM) of the stacking sequence of several layers of graphene,…
The crystallographic symmetries and spatial distribution of stacking domains in graphene films on SiC have been studied by low energy electron diffraction (LEED) and dark field imaging in a low energy electron microscope (LEEM). We find…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Shifting the Fermi energy in solids by doping, defect formation or gating generally results in changes in the charge density distribution, which reflect the ability of the bonding pattern in solids to adjust to such external perturbations.…
Graphite-like carbon nitride (g-$\mathrm{C_3N_4}$) is considered as a promising candidate for energy materials. In this work, the biaxial strain (-4\%-4\%) effects on piezoelectric properties of g-$\mathrm{C_3N_4}$ monolayer are studied by…
Coulomb coupling between proximal layers in graphene heterostructures results in efficient energy transfer between the layers. We predict that, in the presence of correlated density inhomogeneities in the layers, vertical energy transfer…
Layered electrides, as typified by Ca$_2$N, are a new class of quasi-two-dimensional materials with low work functions. Using first-principles calculations, we have shown that a graphene layer deposited on Ca$_2$N is doped to $n=5\times…
Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structures to their spectroscopic properties. This study utilizes…