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Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we…
Recently, two-dimensional (2D) transition metal carbides and nitrides, namely, MXenes have attracted lots of attention for electronic and energy storage applications. Due to a large spin-orbit coupling (SOC) and the existence of a…
The rapid technological progress in the 21st century demands new multi-functional materials applicable to a wide variety of industries. Two-dimensional (2D) materials are predicted to have a revolutionary impact on the cost, size, weight,…
Two-dimensional (2D) magnetic semiconductors are a key focus in developing next-generation information storage technologies. MXenes, as emerging 2D early transition metal carbides and nitrides, offer versatile compositions and tunable…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
As the energy storage ecosystem evolves beyond lithium, MXenes, a versatile family of 2D materials derived from MAX phases, have emerged as promising candidates for next-generation energy storage electrodes due to their tunable surface…
We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…
Amidst the growing importance of hydrogen in a sustainable future, it is crucial to develop coatings that can protect hydrogen-sensitive system components in reactive hydrogen environments. However, the prediction of the chemical stability…
Recent research and development in the mid-infrared (IR) wavelength range (2-20 um) for a variety of applications, such as trace gas monitoring, thermal imaging, and free space communications have shown tremendous and fascinating progress.…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
The family of MAX phases and their derivative MXenes are continuously growing in terms of both crystalline and composition varieties. In the last couple of years, several breakthroughs have been achieved that boosted the synthesis of novel…
Two-dimensional transition metal carbides (MXenes), especially their few-layered nanosheets, have triggered burgeoning research attentions owing to their superiorities including extraordinary conductivity, accessible active surface, and…
The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr,…
The class of two-dimensional metal carbides and nitrides known as MXenes offer a distinct manner of property tailoring for a wide range of applications. The ability to tune the surface chemistry for expanding the property space of MXenes is…
Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band…
Recently two-dimensional (2D) transition metal carbides and nitrides (MXenes) have gained significant attention in electronics and electrochemical energy conversion and storage devices where the heat production significantly affects the…
MXene, the class of two-dimensional materials, has been found to be useful as potential electrode materials for electrochemical capacitors. Although experimental investigation on the electrochemical performances of a few MXenes have been…
In the present work, the three stable MXenes M n+1 C n O 2 (M=Nb,Ta) are explored based onfirst-principles calculations. These materials are important derivatives of 2D materials and exhib-it distinctive properties, holding vast potential…
The recently discovered surface-group-dependent superconductivity in Nb$_2$C-MXene fabricated by the molten salts method is attracting wide attention. However, regarding the superconductivity of Nb$_2$C-MXene with functional F groups…