Related papers: Structural, electronic properties and stability of…

Thermoelectricity is a next-generation solution for efficient waste heat management. Although various thermoelectric materials exist, there is still a lot of scope for advancement, especially in room temperature applications. Recently,…

MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-metals opens a door to explore new types of MAX phases. In this…

Tuning the electronic and magnetic properties of a material through strain engineering is an effective strategy to enhance the performance of electronic and spintronic devices. Recently synthesized two-dimensional transition metal carbides…

Ti-based two-dimensional transition-metal carbides (MXenes) have attracted attention due to their superior properties and are being explored across various applications1,2. Despite their versatile properties, superconductivity has never…

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…

We propose a novel class of two-dimensional (2D) Dirac materials in the MX family (M=Be, Mg, Zn and Cd, X = Cl, Br and I), which exhibit graphene-like band structures with linearly-dispersing Dirac-cone states over large energy scales…

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…

Transition Metal Dichalcogenides (TMDs) are one of the most studied two-dimensional materials in the last 5-10 years due to their extremely interesting layer dependent properties. Despite the presence of vast research work on TMDs, the…

Here, we report the first successful exfoliation of two-dimensional Ti$_3$C$_2$T$_x$ MXene through selective etching of silicon from titanium silicon carbide (Ti$_3$SiC$_2$) MAX. The successful etching and exfoliation of MXene is confirmed…

Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…

A potential application of two-dimensional (2D) MXenes, such as Ti2CTx and Ti3C2Tx, is energy storage devices, such as supercapacitors, batteries, and hydride electrochemical cells, where intercalation of ions between the 2D layers is…

We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…

In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechanical hardness, elastic anisotropy, optical properties,…

Multi-layer Ti3C2Tx coatings have demonstrated an outstanding wear performance with excellent durability due to beneficial tribo-layers formed. However, the involved formation processes dependent on the tribological conditions and coating…

Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…

The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in…

Control of surface functionalization of MXenes holds great potential, and in particular, may lead to tuning of magnetic and electronic order in the recently reported magnetic Cr2TiC2Tx. Here, vacuum annealing experiments of Cr2TiC2Tx are…

We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…

Janus MXenes, a new category of two-dimensional (2D) materials, shows promising potential for advances in optoelectronics, spintronics and nanoelectronics. Our theoretical investigations not only provide interesting insights but also…

Mechanical properties of transition metal dichalcogenides (TMDCs) are relevant to their prospective applications in flexible electronics. So far, the focus has been on the semiconducting TMDCs, mostly MoX2 and WX2 (X=S, Se) due to their…