Related papers: MXene's Surface Functionalization Patterns and The…
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.…
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,…
Two-dimensional (2D) materials can have an excellent capability to handle high rates of charge in ion batteries since metal ions need not diffuse in a 3D lattice structure. However graphene, which is the most important 2D material, is known…
We investigate the properties of oxygen-functionalized carbides of lanthanide elements with the composition M2CO2 (M=Gd, Tb,Dy) that form two-dimensional (2D) structures. Our ab initio calculations reveal that oxygen termination turns M2C…
In this paper, we perform theoretical study on the physical properties of two-dimensional transition metal chalcogenides MX$_{2}$ and M$_{2}$X$_{3}$ (M= Ni, Pd; X= S, Se, Te). These studied materials are classified in three stable phases…
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…
Recent renewed interest in layered transition metal dichalcogenides stems from the exotic electronic phases predicted and observed in the single- and few-layer limit. Realizing these electronic phases requires preserving the desired…
Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…
Graphene-oxide hybrid structures offer the opportunity to combine the versatile functionalities of oxides with the excellent electronic transport in graphene. Understanding and controlling how the dielectric environment affects the…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…
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…
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…
Two-dimensional transition metal carbides and nitrides (MXenes) have gained popularity in fields such as energy storage, catalysis, and electromagnetic interference due to their diverse elemental compositions and variable surface…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrodes due to their ability to convert energy electrochemically…
Exploring how mechanical strain can modify the magnetic properties of low-dimensional structures is one of the priorities of straintronics, an area in condensed matter physics. It has been proven by calculating the parameters of magnetic…
Experimental studies on moir\'e materials have predominantly focused on twisted hexagonal lattice with low-energy states near the $\Gamma$- or K-points, where the electronic dispersion is typically isotropic. In contrast, we introduce a…
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.…
Investigation of structure-property relations in chemically and magnetically disordered materials can give rise to interesting physical phenomena. The potential of two-dimensional MXenes as electrodes in supercapacitor applications have…
Zr-based MXenes recently attracted attention because of its experimental preparation showing temperature stability, mechanical strength, and promising energy, sensoric, and electrochemistry applications. However, necessary theoretical…