Related papers: OH terminated two-dimensional transition metal car…
In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…
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…
Using first-principles calculations, we explore the possibility of functionalized graphene as high performance two-dimensional spintronics device. Graphene functionalized with O on one side and H on the other side in the chair conformation…
Magnetic oxyselenides have been the topic of research for several decades being first of interest in the context of photoconductivity and thermoelectricity owing to their intrinsic semiconducting properties and ability to tune the energy…
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…
Active metasurfaces, whose optical properties can be modulated post-fabrication, have emerged as an intensively explored field in recent years. The efforts to date, however, still face major performance limitations in tuning range, optical…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…
Two-dimensional semiconductors, known as Transition Metal Dichalcogenides (TMDCs), are of great interest among many materials due to their unique 2D characteristics, including exceptional electronic and optical properties. These compounds…
Despite the interest in MXenes in the last decade, all of the MXenes reported have a random mixture of surface terminations (-O, -OH, -F). In addition, restacked films have turbostratic disorder and often contain ions, solvent, and other…
Laser-induced switching and manipulation of the spins in magnetic materials are of great interest to revolutionize future magnetic storage technology and spintronics with fastest speed and least power dissipative. Inspired by the recent…
Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band…
Chemical exfoliation of MAX phases into two-dimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. To gain insight into the exfoliation possibility of MAX phases and to identify which MAX…
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…
Using the first-principles calculations, we report the existence of the single-layer (SL) di-titanium oxide Ti$_2$O (labeled as MOene) that constructs a novel family of MXene based on transition metal oxides. This MOene material strongly…
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…
The family of two-dimensional transition metal carbides, so called MXenes, has recently found new members with ordered double transition metals M$'_2$M$"$C$_2$, where M$'$ and M$"$ stand for transition metals. Here, using a set of…
Low-temperature plasma processing is a promising technique for tailoring transition metal dichalcogenides (TMDs). For chalcogen substitution processing, a key challenge is to identify the ion energy window that enables selective chalcogen…
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…
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…