Related papers: MoB2:a new multifunctional transition metal dibori…
Bilayer moir\'e structures have attracted significant attention recently due to their spatially modulated layer degrees of freedom. However, the layer-dependent transport mechanism in the moir\'e structures is still a problem to be…
The strong light matter interaction and the valley selective optical selection rules make monolayer (ML) MoS2 an exciting 2D material for fundamental physics and optoelectronics applications. But so far optical transition linewidths even at…
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…
This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…
Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed…
Transition metal carbides include a wide variety of materials with attractive properties that are suitable for numerous and diverse applications. Most recent experimental advance could provide a path toward successful synthesis of…
We report on syntheses and electron transport properties of polycrystalline samples of diborides (AB2) with different transition metals atoms (A=Zr,Nb,Ta). The temperature dependence of resistivity, \rho(T), and ac susceptibility of these…
We investigate the nature of electron transport through monolayer molybdenum dichalcogenides (MoX$_2$, X=S, Se) suspended between Au and Ti metallic contacts. The monolayer is placed ontop of the close-packed surfaces of the metal…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a…
Single layers of transition metal dichalcogenides such as MoS$_2$ are direct bandgap semiconductors with optical and electronic properties distinct from multilayers due to strong vertical confinement. Despite the fundamental monolayer limit…
Recently emerging large-area single-layer MoS2 grown by chemical vapor deposition has triggered great interest due to its exciting potential for applications in advanced electronic and optoelectronic devices. Unlike gapless graphene, MoS2…
Molybdenum disulfide is considered as one of the most promising two-dimensional semiconductors for electronic and optoelectronic device applications. So far, the charge transport in monolayer molybdenum disulfide is dominated by extrinsic…
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…
The thermal conductivities of MoS2 and WS2 have been reported by some experimental and theoretical studies, however, the results are different from each other. Here, thermal transport properties of twelve types of single layer transition…
Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
Over the past few years, there has been a growing interest in layered transition metal dichalcogenides (TMD) such as molybdenum disulfide (MoS2). Most studies so far have focused on the electronic and optoelectronic properties of…
A model for highly non-linear transport in heterogeneous media consisting of anisotropic particles with a preferred orientation is proposed and applied to the current transport in weakly textured magnesium diboride, MgB2. It essentially…