The vertical integration of two-dimensional (2D) materials through weak van der Waals (vdW) interactions is gaining tremendous attention for application in nanotechnology and photovoltaics.

Quantum confinement effects play important roles in determining the electronic structures and optical properties of 2D quantum systems. Herein, ZnO/WSe2 van der Waals (vdW) system to study influence on excitonic properties, considering vdW heterobilayers (HBs), sandwiched trilayers (STs), superlattice (SL), is taken. First-principles calculations show that quasiparticle (QP) bandgap, exciton bi...

Maximum Likelihood (ML) optimization schemes are widely used for parameter inference. They maximize the likelihood of some experimentally observed data, with respect to the model parameters iteratively, following the gradient of the logarithm of the likelihood. Here, we employ a ML inference scheme to infer a generalizable, physics-based coarse-grained protein model (which includes Go̅-like bias...

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers. We find that the BN monolayer is the most effective sheet to decouple the interlayer vdW coupling of the MoS2 bilayer, and the resu...

Weak interlayer couplings at 2D van der Waals (vdW) interfaces fundamentally distinguish out-of-plane charge flow, the information carrier in vdW-assembled vertical electronic and optical devices, from in-plane band transport processes. Here, behavior vdW semiconducting transition metal dichalcogenides (SCTMD) is reported. The measurements demonstrate that, high electric field regime, especiall...

the one-dimensional model of lippincott and schroeder for hydrogen bond has been re-examined and it has been shown that o-h bond distance depends on repulsive van der waals and attractive electrostatic potentials.it has been shown that constant b in the van der waals repulsion potential is not transferable to all hydrogen bonds. the possibility of obtaining the semi-empircal parameters in the l...

Photo-generated dynamics have been extensively studied in two-dimensional (2D) heterostructures, such as MoSe2/WSe2 and MoSe2/MoS2. Here, we fabricate few-layer PbI2 monolayer MoSe2 van der Waals (vdW) heterostructures. The excited-wavelength dependent measurements of photoluminescence (PL) transient dynamic absorption spectra show that there is almost no photo-generated charge transfer between...

Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C6 alone can only achieve limited accuracy, while accu...

The interplay between the strong intralayer covalent-ionic bonds and weak interlayer van der Waals (vdW) forces neighboring layers of vdW crystals gives rise to unique physical chemical properties. Here, bondings in ? ? polytypes In2Se3 are studied, a material with potential applications advanced electronic optical devices. Picosecond ultrasonic experiments conducted probe sound velocity direct...

The recent discovery of long-range magnetic order in atomically thin films has triggered particular interest two-dimensional (2D) van der Waals (vdW) materials. In this paper, we perform a systematic theoretical study the magneto-optical Sch\"afer-Hubert effect (MOSHE) 2D vdW antiferromagnetic $M{\mathrm{PS}}_{3}$ ($M=\mathrm{Mn}$, Fe, Ni) with multifold intralayer and interlayer orders. formul...