Related papers: Experimental formation of monolayer group-IV monoc…
Single-atom-thick two-dimensional materials such as graphene usually have a hexagonal lattice while the square-planar lattice is uncommon in the family of two-dimensional materials. Here, we demonstrate that single-atom-thick transition…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…
Monolayer transition-metal dichalcogenides (TMDCs) present high second-order optical nonlinearity, which is extremely desirable for, e.g., frequency conversion in nonlinear photonic devices. On the other hand, the atomic thickness of 2D…
Two dimensional (2D) layered materials have recently gained renewed interest due to their exotic electronic properties along with high specific surface area. The prospects of exploiting these properties in sensing, catalysis, energy…
The crystal structure, stability, electronic and optical properties of the Ta$_2$NiSe$_5$ monolayer have been investigated using first-principles calculations in combination with the Bethe-Salpeter equation. The results show that it is…
Two-dimensional materials supporting deep-subwavelength plasmonic modes can also exhibit strong magneto-optical responses. Here, we theoretically investigate magnetoplasmons (MPs) in monolayer black phosphorus (BP) structures under moderate…
Magnetic doping of 2D materials such as Transition Metal Dichalcogenides is promising for the enhancement of magneto-optical properties, as it was previously observed for 3D diluted magnetic semiconductors. To maximize the effect of…
Monochalcogenides of germanium (or tin) are considered as stable isoelectronic and isostructural analogue of black phosphorous. Their two-dimensional (2D) forms have been just predicted to shown strong thickness-dependent physical…
2D magnets have emerged as a class of materials highly promising for studies of quantum phenomena and applications in ultra-compact spintronics. Current research aims at design of 2D magnets with particular functional properties. A…
We present a comprehensive first-principles study of hydrogenated M2X (M = Mo, V, Zr; X = C, N) MXene monolayers, focusing on their structural stability, electronic properties, and superconducting behavior. Structural optimizations combined…
There has been significant recent interest in layered solid-state materials containing an [M2O] square lattice layer (M = transition metal), particularly because [M2O] is the anti-type of the [CuO2] planes in the layered cuprate…
Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded.…
In heterostructures consisting of different transition-metal dichalcogenide monolayers, a staggered band alignment can occur, leading to rapid charge separation of optically generated electron-hole pairs into opposite monolayers. These…
Recent discovery of ultrathick $\mathrm{MoSi_2N_4(MoN)_n}$ monolayers open up an exciting platform to engineer 2D material properties via intercalation architecture. Here we computationally investigate a series of ultrathick…
We report observation of strong and anisotropic third harmonic generation (THG) in monolayer and multilayer ReS$_2$. The third-order nonlinear optical susceptibility of monolayer ReS$_2$, $\left| \chi^{(3)} \right|$ is on the order of…
We present a novel methodology to synthesize two-dimensional (2D) lateral heterostructures of graphene and MoS2 sheets with molecular carbon nanomembranes (CNMs), which is based on electron beam induced stitching. Monolayers of graphene and…
Monolayer group-V transition metal dichalcogenides in their 1T phase have recently emerged as a platform to investigate rich phases of matter, such as spin liquid and ferromagnetism, resulting from strong electron correlations. Although 1T…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are prospective materials for quantum devices owing to their inherent 2D confinements. They also provide a platform to realize even lower-dimensional in-plane electron…
Si-Ge monolayers (SiGeM) with different elementary proportion x (0<x<1) were systematically studied for the first-time using ab initio calculations in this work. The structural stabilities of the Si1-xGexM with different symmetries were…
Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…