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3D titanium carbonitrides TiCxNy possess excellent physical, chemical, and mechanical properties, attractive for various industrial applications. Most recently, the uncommon nano-sized layers of 2D-like titanium carbonitrides were…
We investigated metal-insulator transitions for double layer two-dimensional electron hole systems in transition metal dicalcogenides (TMDC) stacked on opposite sides of thin layers of boron nitride (BN). The interparticle interaction is…
We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles density functional theory to study the (meta-)stability of a wide range of LixNy clusters. We found that hybrid…
Based on first-principles calculations, we demonstrate that 1H/2H-phase transition metal dichalcogenides MX2 (M=Nb,Ta; X=S,Se,Te) are unconventional metals, which have an empty-site band of $A_1'@1e$ elementary band representation at the…
MXenes are two-dimensional materials composed of transition metals and light elements, known for their high conductivity and versatile surface chemistry. The introduction of spin centers via doping can lead to promising materials for…
MXenes, a new class of two dimensional materials with several novel properties, are usually prepared from their MAX phases by etching out the A element using strong chemical reagents. This results in passivation of the surfaces of MXene…
In recent years, vanadium oxides have gained immense attention in the field of energy storage devices due to their low-cost, layered structure and multi-valency despite their limited electrical conductivity and lower structural stability.…
Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen…
We propose that a half semiconducting state can exist in trigonal-prismatic transition metal dichalcogenide (TMDC) monolayers of d$^{1}$ configuration. In that state both electrons and holes are spin polarized and share the same spin…
MXenes are rapidly emerging two-dimensional (2D) materials with thickness, composition, and functionalization-dependent outstanding properties having applications in diverse fields. To disclose nano-spintronic applications of 2D-double…
With the rapid development of economy, the consumption of fossil fuels, and the increasing environment pollution, there is in urgent need of seeking clean and renewable energy sources, as well as highly efficient and low-cost energy storage…
Electric capacitors are commonly used in electronic circuits for short-term storage of small amounts of energy. It is desirable however to use capacitors to store much larger energy amounts to replace rechargeable batteries. Unfortunately,…
Supercapacitors, based on the fast ion transportation, are specialized to provide high power, long stability, and efficient energy storage with highly porous electrode materials. However, their low energy density and specific capacitance…
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.…
MXenes and MBenes, which are two-dimensional (2D) transition metal carbides/nitrides and borides, have been extensively studied for their impressive properties. Recently, we reported a family of transition metal sulfides MSene (M2S) with…
Transition metal dichalcogenides (TMDCs) have emerged as highly promising materials for nanophotonics and optoelectronics due to their exceptionally high refractive indices, strong excitonic photoluminescence (PL) in monolayer…
Transition metal dichalcogenides (TMDs) are layered semiconductors with indirect band gaps comparable to Si. These compounds can be grown in large area, while their gap(s) can be tuned by changing their chemical composition or by applying a…
The Ti$_2$Ni and the related $\eta$-carbide structure are known to exhibit various intriguing physical properties. The Ti$_2$Ni structure with the cubic space group $Fd\bar{3}m$ is surprisingly complex, consisting of a unit cell with 96…
Nano-thick metallic transition metal dichalcogenides such as VS$_{2}$ are essential building blocks for constructing next-generation electronic and energy-storage applications, as well as for exploring unique physical issues associated with…
As renewable energy is becoming a critical energy source to meet the global demand, electrochemical energy storage devices become indispensable for the efficient energy storage and reliable supply. The electrode material is the key factor…