Parsimonious Topology Based on Frank-Kasper Polyhedra in Metal-Organic Frameworks.

A new topology previously unknown in metal-organic frameworks (MOFs) provides an important clue to uncovering a new series of polyhedral MOFs. We report a novel MOF crystallized in a parsimonious topology based on Frank-Kasper (FK) polyhedra. The distribution of angles in a tetrahedral arrangement (T-O-T) is crucial for the formation of FK polyhedra in topology.

Theoretical investigations of structural, electronic, magnetic, and optical properties of group V (X = V, Nb, Ta) added CeO-X materials for optoelectronic applications.

Context: Depletion of natural resources, responsible for energy production, is a serious concern for researchers to develop alternate energy resources or materials. Scientists have proposed various energy materials which are based on semiconductors and their underlying physics. Cerium oxide (CeO) is a versatile energy material which receives much attention owing to excellent photocatalytic, photonic, thermal stability, and optoelectronic applications.

A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN(A = Li, Na) for green technology.

Semiconductor chalcopyrite compounds have been a subject of research interest due to their diverse range of physical properties that have captured the attention of scientists. In this ongoing research, we have examined the physical characteristics of LiSbN and NaSbN chalcopyrites using DFT. The modified Becke-Johnson (mBJ) potential is utilized for the computation of electronic structures.

Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO/MoS vdW heterostructure.

Efficient strategies for modifying the characteristics of van der Waals (vdW) layered materials in a precise and reversible mode remain challenging. Our suggested method for customization entails the implementation of layer-sliding and intercalation. In this work, a norm-conserving approach within the context of density functional theory has been used to examine the electronic and optical properties of two-dimensional (2D) van der Waals heterostructure (vdWHS), which is modeled by using 2D zirconium dioxide (1T-ZrO) and molybdenum disulfide (1T-MoS) monolayers of similar phase.

Achieving controllable multifunctionality through layer sliding.

Dynamical variation of physical properties in a controllable fashion provides exciting possibilities to obtain multifunctional materials. In this work, layer-sliding is employed to modify the structural, interfacial electronic and optical properties of unintercalated and Mg-intercalated two-dimensional (2D) van der Waals heterostructure (vdW-HS) consisting of buckled silicene and hexagonal boron nitride (hBN). The most stable stacking configuration of silicene over hBN is screened out and then intercalated with Mg at the interface.

Pressure effect on structures and optoelectronic attributes of mixed halide CsPb(I/Br): a density functional theory study.

The effect of pressure (up to 10 GPa) on the electronic and optical properties of bromine-substituted cesium lead iodide (), as one promising inorganic halide perovskite, is investigated using modified Backe-Johnson (mBJ) potential for the first time to our knowledge. The lattice parameters, electronic bandgap, and imaginary and real parts of the dielectric function, along with the optical absorption coefficient, are calculated. Density functional perturbation theory is employed to compute the optical properties in the photon energy range from 0.

CoYZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain.

Full Heuslers alloys are a fascinating class of materials leading to many technological applications. These have been studied widely under ambient conditions. However, less attention been paid to study them under the effect of compression and strain.

Carbon-Heteroatom Bond Formation by an Ultrasonic Chemical Reaction for Energy Storage Systems.

The direct formation of CN and CO bonds from inert gases is essential for chemical/biological processes and energy storage systems. However, its application to carbon nanomaterials for improved energy storage remains technologically challenging. A simple and very fast method to form CN and CO bonds in reduced graphene oxide (RGO) and carbon nanotubes (CNTs) by an ultrasonic chemical reaction is described.

Selective Tuning of a Particular Chemical Reaction on Surfaces through Electrical Resonance: An ab Initio Molecular Dynamics Study.

We used ab initio molecular dynamics (AIMD) to investigate the effect of a monochromatic oscillating electric field in resonance with a particular molecular vibration on surfaces. As a case study, AIMD simulations were carried out for hydroxyl functional groups on graphene. When the frequency of the applied field matches with the C-OH vibration frequency, the amplitude is monotonically amplified, leading to a complete desorption from the surface, overcoming the substantial barrier.