Related papers: Structural, electronic properties and stability of…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
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 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…
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…
The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).
The already intriguing electronic and optical properties of the MXene Sc2C family can be further tuned through a wide range of possible functionalizations. Here, by means of Density Functional Theory, we show that the 36 possible elements…
MXenes are technologically interesting 2D materials that show potential in numerous applications. The properties of the MXenes depend at large extent on the selection of elements that build the 2D MX-layer. Another key parameter for tuning…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
MXenes are a new, and growing, family of 2D materials with very promising properties for a wide variety of applications. Obtained from the etching of MAX phases, numerous properties can be targeted thanks to the chemical richness of the…
The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…
The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…
MXenes, a family of two-dimensional transition metal carbides and nitrides, have various tunable physical and chemical properties. Their diverse prospective applications in electronics and energy storage devices have triggered great…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
Developing scalable and environmentally benign anticorrosion coatings is critical for protecting steel infrastructure in chloride-rich environments. Here, a nacre-inspired multilayer epoxy coating reinforced with four MXene systems is…
In the present work, the electronic and vibrational properties of both pristine V$_2$C and fully-terminated V$_2$CT$_2$ (where T = F, O, OH) 2D monolayers are investigated using density functional theory. Firstly, the atomic structures of…
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…
In this study, we investigate the effect of mixed surface terminations (F, O, OH) on the properties of M$_{2}$C MXenes (M = Sc, Ti, V). We explore how different compositions and patterns of terminal groups affect the stability and…
Although two-dimensional transition metal carbides and nitrides (MXenes) have fantastic physical and chemical properties as well as wide applications, it remains challenging to produce stable MXenes due to their rapid structural…
MXenes are a rapidly growing family of 2D materials that exhibit a highly versatile structure and composition, allowing for significant tuning of the material properties. These properties are, however, ultimately limited by the surface…
Based on density functional theory calculations, we investigated the two-dimensional in-plane ordered MXene (i-MXenes), focusing particularly on the magnetic properties. It is observed that robust two-dimensional magnetism can be achieved…