Large Area Film of Highly Crystalline, Cleavable, and Transferable Semi-Conducting 2D-Imine Covalent Organic Framework on Dielectric Glass Substrate.

Two dimensional (2D) imine-based covalent organic framework (COF), 2D-COF, is a newly emerging molecular 2D polymer with potential applications in thin film electronics, sensing, and catalysis. It is considered an ideal candidate due to its robust 2D nature and precise tunability of the electronic and functional properties. Herein, we report a scalable facile synthesis of 2D imine-COF with control over film thickness (ranging from 100 nm to a few monolayers) and film dimension reaching up to 2 cm on a dielectric (glass) substrate.

Colloidal Aziridinium Lead Bromide Quantum Dots.

The compositional engineering of lead-halide perovskite nanocrystals (NCs) via the A-site cation represents a lever to fine-tune their structural and electronic properties. However, the presently available chemical space remains minimal since, thus far, only three A-site cations have been reported to favor the formation of stable lead-halide perovskite NCs, i.e.

Incorporation of Bimetallic Sulfide with Carbon Nitride for Advanced Na-Ion Batteries.

Sodium-ion batteries (SIBs) have received tremendous attention owing to their low cost, high working voltages, and energy density. However, the design and development of highly efficient SIBs represent a great challenge. Here, a unique and reliable approach is reported to prepare carbon nitride (CN) hybridized with nickel iron sulfide (NFCN) using simple reaction between Ni-Fe layered double hydroxide and dithiooxamide.

Efficient CO Capture and Activation on Novel Two-Dimensional Transition Metal Borides.

The large-scale production of CO in the atmosphere has triggered global warming, the greenhouse effect, and ocean acidification. The CO conversion to valuable chemical products or its capture and storage are of fundamental importance to mitigate the greenhouse effect on the environment. Therefore, exploring new two-dimensional (2D) materials is indispensable due to their potential intriguing properties.

High-Throughput Screening of Atomic Defects in MXenes for CO Capture, Activation, and Dissociation.

The capture, activation, and dissociation of carbon dioxide (CO) is of fundamental interest to overcome the ramifications of the greenhouse effect. In this regard, high-throughput screening of two-dimensional MXenes has been examined using well-resolved first-principles simulations through DFT-D3 dispersion correction. We systematically investigated different types of structural defects to understand their influence on the performance of MX-type MXenes.

Elucidating the role of silicon in drought stress tolerance in plants.

Predicted changes in climate, with more severe droughts and more extreme weather variability, are gaining considerable attention from stakeholders because of the already stressed and seriously challenging agricultural ecosystems of the contemporary world. One of the greatest challenges faced by these unique ecosystems due to climate change is drought stress, which affects plant growth, development and metabolic processes, thus reducing production, yield, and quality of crop plants. Plants counter this stress by employing complex mechanisms through a series of physiological, cellular, and molecular processes.

Rationally Designed Semiconducting 2D Surface-Confined Metal-Organic Network.

Two-dimensional (2D) surface-confined metal-organic networks (SMONs) are metal-doped self-assembled monolayers of molecules on solid surfaces. We report the formation of uniform large-area solution-processed semiconducting SMONs of Pd and Zn with mellitic acid (MA) on a highly oriented pyrolytic graphite (HOPG) surface under ambient conditions. The microscopic structure is determined using scanning tunneling microscopy (STM), atomic force microscopy (AFM), and X-ray photoelectron spectroscopy (XPS).

A simple molecular design for tunable two-dimensional imine covalent organic frameworks for optoelectronic applications.

Two-dimensional covalent organic frameworks (2D-COFs) belong to a new class of molecular materials that have attracted huge attention in recent years due to their analogous nature to graphene. In this work, we present a systematic study of the electronic structure, carrier mobility and work function of imine based 2D-COFs. We identify these 2D-COFs as a new class of semiconducting materials with tunable electronic/optoelectronic properties and significant mobility.

Recent Advances in the Carrier Mobility of Two-Dimensional Materials: A Theoretical Perspective.

Since the breakthrough of graphene, 2D materials have engrossed tremendous research attention due to their extraordinary properties and potential applications in electronic and optoelectronic devices. The high carrier mobility in the semiconducting material is critical to guarantee a high switching speed and low power dissipation in the corresponding device. Here, we review significant recent advances and important new developments in the carrier mobility of 2D materials based on theoretical investigations.

Boron-Carbon-Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory.

Understanding the interaction between nanoscale materials and nucleobases is essential for their use in nanobiotechnology and nanomedicine. Our ab initio calculations indicate that the interaction of nucleobases [adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U)] with boron-carbon-nitride (BCN) is mainly governed by van der Waals interactions. The adsorption energies, ranging from -0.

Silicon Supplementation of Rescuegrass Reduces Herbivory by a Grasshopper.

The theory of coevolution suggests that herbivores play an important role in the diversification and composition of plant communities. A prevalent idea holds that grasses and grazing animals participated in an evolutionary "arms race" as grassland ecosystems started spreading across the continents. In this race, besides other things, silicification in the form of phytoliths occurred in the grasses, and the graminivorous herbivores responded through specialized mandibles to feed on plants rich in phytoliths.

Density Functional Theory Study of Aspirin Adsorption on BCN Sheets and their Hydrogen Evolution Reaction Activity: a Comparative Study with Graphene and Hexagonal Boron Nitride.

We explored the aspirin adsorption and their hydrogen evolution reaction (HER) activity in waste water of borocarbonitride sheets. Our results indicate that BCN sheets considered here show HER activity and exhibit superior performance regarding adsorption of aspirin in waste water in comparison with graphene and hexagonal boron nitride (h-BN). The drug molecule (aspirin) possesses a strong affinity to BCN, with the order of binding energy on following the order BCN∼h-BN>graphene.

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium.

In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young's modulus E, Poisson's ratio v, shear modulus G, anisotropy factor A and Pugh's ratio are computed.