Enhanced Thermoelectric Performance of Nanostructured 2D Tin Telluride.

A lot of experimental studies are conducted on theoretically predicted thermoelectric 2D materials. Such materials can pave the way for charging ultra-thin electronic devices, self-charging wearable devices, and medical implants. This study systematically explores the thermoelectric attributes of bulk and 2D nanostructured Tin Telluride (SnTe), employing experimental investigations and theoretical analyses based on semiclassical Boltzmann transport theory.

Gd Encapsulation on 2D-g-CN Nanostructure for Spintronics and Ultrasound Assisted Photocatalytic Applications: First-Principles and Experimental Studies.

Atomically thin two-dimensional (2D) semiconductors have high potential in optoelectronics and magneto-optics appliances due to their tunable band structures and physicochemical stability. The work demonstrates that Gd incorporated 2D-g-CN nanosheet (Gd/2D-g-CN NS) is synthesized through chemisorption methodology for defect enrichment. The material characterizations reveal that the ion decoration enhances the surface area and defect concentration of the 2D sheet.

A comprehensive diffusion-induced stress coupled multiscale modeling and analysis in hard-carbon electrodes of Li-ion batteries.

Particle fracture due to diffusion-induced stress (DIS) in electrodes is a key factor for lithium-ion battery (LIB) failure. Among many ways to minimize DIS, optimization of particle size and C-rates using state of charge (SOC) dependent varying properties can be a noble approach. Herein, a comprehensive multiscale modeling approach has been proposed to optimize the particle size by studying the DIS in hard carbon (HC) particles as the potential anode materials for high-energy LIBs.

Dimensionality effects of g-CN from wettability to solar light assisted self-cleaning and electrocatalytic oxygen evolution reaction.

Unique interfacial properties of 2D materials make them more functional than their bulk counterparts in a catalytic application. In the present study, bulk and 2D graphitic carbon nitride nanosheet (bulk g-CN and 2D-g-CN NS) coated cotton fabrics and nickel foam electrode interfaces have been applied for solar light-driven self-cleaning of methyl orange (MO) dye and electrocatalytic oxygen evolution reaction (OER), respectively. Compared to bulk, 2D-g-CN coated interfaces show higher surface roughness (1.

Lithium and phosphorus-functionalized graphitic carbon nitride monolayer for efficient hydrogen storage: A DFT study.

We have explored the consequence of lithium and phosphorous functionalization on the graphitic carbon nitride (g-CN) monolayer for hydrogen storage using density functional theory. Both pristine and Li and P decorated g-CN show a semiconductor nature. The substantial overlap between the s orbital of Li and the p orbital of nitrogen near the Fermi level shows the binding between Li and the g-CN.

A facile and green synthesis of Mn and P functionalized graphitic carbon nitride nanosheets for spintronics devices and enhanced photocatalytic performance under visible-light.

Manganese and phosphorus co-doped, graphitic carbon nitride (g-CN) nanosheet (Mn/P-g-CN) is prepared by facile and green calcination process of melamine (CHN), manganese chloride tetrahydrate (MnCl·4HO), and ammonium dihydrogen phosphate ((NH)HPO). The Mn/P co-doping significantly enhances magnetic values compared to pristine-g-CN, phosphorus-doped g-CN (P-g-CN), and manganese-doped g-CN (Mn-g-CN). We find that Mn/P-g-CN is a half-metallic ferromagnetic material having a magnetic moment and Curie temperature of 4.

Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes.

Finding proper candidates for polymer-supported ionic liquid (IL)-based gas separating membranes is a challenge. The current article elucidates the quantum chemical perspective of the selective gas adsorption efficiency, from a mixture of CO, CO, CH, and H, of α- and β-polyvinylidene fluoride (PVDF)-supported imidazolium- and pyridinium-based six ionic liquid membranes. Although IL-based membrane efficiency mainly depends on the gas solubility of ILs, IL/support binding and gas adsorption on the support material are also studied to describe the overall gas adsorption properties of the PVDF/IL complexes.

Lanthanum ions decorated 2-dimensional g-CN for ciprofloxacin photodegradation.

The low band gap energy and high surface area two-dimensional materials allow it to tune its basic properties using surface decoration. Here, La are decorated on two-dimensional graphitic carbon nitride using a simple and easily scalable chemisorption process with an adsorption capacity of 657.32 mg g.

Density functional theory based studies on the adsorption of rare-earth ions from hydrated nitrate salt solutions on g-CN monolayer surface.

This article represents density functional theory (DFT) based comparative analysis on six trivalent rare-earth ions (RE; RE: Y, La, Ce, Sm, Eu and Gd) absorption, from the respective nitrate-hexahydrate salts, on graphitic carbon nitride (g-CN) 2D monolayer, and the photocatalytic properties of the RE adsorbed g-CN systems (g-CN/RE) based on the ground-state electronic structure calculations. Structure, stability and coordination chemistry of two configurations of each hydrated RE-salt system are discussed in detail. Both DFT (B3LYP/SDD) and semi-empirical (Sparkle/PM7) calculations identify the central N vacancy of pristine g-CN as the most suitable site for RE adsorption.