Related papers: Tin+1Cn MXene with fully saturated and thermally s…
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…
Wet-chemical syntheses for quasi two-dimensional (2D) transition metal dichalcogenides (TMDs) have emerged as promising methods for straightforward solution-processing of these materials. However, photoluminescence properties of colloidal…
The high electrical conductivity and good chemical stability of MXenes offer hopes for their use in many applications, such as wearable electronics, energy storage, or electromagnetic interference shielding. While their optical, electronic…
We show the effect of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb$_2$C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For the…
Two-dimensional (2D) transition metal nitrides (TMNs) are new members in the 2D materials family with a wide range of applications. Particularly, highly crystalline and large area thin films of TMNs are potentially promising for…
Atomically thin metallenes are a new family of materials representing the ultimate limit of a thin free-electron gas for novel applications. Although metallene research has gained traction, limited attention has been paid to the properties…
The rapid advancement of nanomaterials has paved the way for various technological breakthroughs, and MXenes, in particular, have gained substantial attention due to their unique properties such as high conductivity, broad-spectrum…
Edge structures are highly relevant to the electronic, magnetic and catalytic properties of two-dimensional (2D) transition metal dichalcogenides (TMDs) and their one dimensional (1D) counterpart, i.e., nanoribbons, which should be…
Semiconducting MXenes are an intriguing two-dimensional (2D) material class with promising electronic and optoelectronic properties. Here, we focused on recently prepared Hf-based MXenes, namely Hf$_3$C$_2$O$_2$ and Hf$_2$CO$_2$. Using the…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…
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…
Efforts toward stabilization of the Si$_{20}$ fullerene through different schemes have failed despite several theoretical predictions. However, recently Tillmann {\it et. al.} succeeded to stabilize the Si$_{20}$ fullerene through exohedral…
In this work, we employ a machine-learning-assisted high-throughput density functional theory framework to systematically investigate the stability, electronic structure, and magnetic ground states of 234 M$_4$X$_3$T$_x$ MXenes. The machine…
The invention of next-generation electrochemical energy devices (EEDs) has led to concerns about range anxiety, long recharge times, and moderate energy density. The behavior of cells and packs during fast charging depends on various…
The effects of M atomic species mixing on the physical properties of newly synthesized MAX phase (Zr1-xTix)2AlC solid solutions have been studied by means of density functional theory (DFT) calculations. The lattice constants in good accord…
There is growing interest in transitioning electronic components and circuitry from stiff and rigid substrates to more flexible and stretchable platforms, such as thin plastics, textiles, and foams. In parallel, the push for more…
The class of two-dimensional carbides and nitrides known as MXenes exhibit remarkable electronic properties. Tailoring these properties, however, requires an in-depth understanding of the band structure and Fermi-surface topology. Surface…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
Carbon nanosheets are mechanically stable free-standing two-dimensional materials with a thickness of ~1 nm and well defined physical and chemical properties. They are made by radiation induced cross-linking of aromatic self-assembled…
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…