Related papers: Semi-empirical Pseudopotential Method for Monolaye…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) remain a topic of immense interest. Specifically, given their low operational switching costs, they find many niche applications in new computing architectures with the promise…
Two-dimensional (2D) transition-metal dichalcogenides (TMDC) are considered highly promising platforms for next-generation optoelectronic devices. Owing to its atomically thin structure, device performance is strongly impacted by a minute…
Two-dimensional semiconducting transition metal dichalcogenides (TMDCs) are extremely attractive materials for optoelectronic applications in the visible and near-IR range. Here, we address for the first time to the best of our knowledge…
The electronic and thermoelectric properties of one to four monolayers of MoS$_{2}$, MoSe$_{2}$, WS$_{2}$, and WSe$_{2}$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
Recent technical progress demonstrates the possibility of stacking together virtually any combination of atomically thin crystals of van der Waals bonded compounds to form new types of heterostructures and interfaces. As a result, there is…
We present the pseudo-particle multipole method (P2M2), a new method to handle multipole expansion in fast multipole method and treecode. This method uses a small number of pseudo-particles to express multipole expansion. With this method,…
Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and…
Semiconducting transition metal dichalcogenides (TMDCs) present new possibilities for designing novel electronic devices. An efficient contacting scheme is required to take advantage of exceptional opto-electronic properties of TMDCs in…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) is a versatile class of quantum materials of interest to various fields including, e.g., nanoelectronics, optical devices, and topological and correlated quantum matter. Tailoring…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
Artificially twisted heterostructures of semiconducting transition metal dichalcogenides (TMDs) offer unprecedented control over their electronic and optical properties via the spatial modulation of interlayer interactions and structural…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
We analyze the dielectric-function spectra of low dimensional transition metal dichalcogenides (TMDCs) using a fully analytical model of the complex dielectric function that is applicable in fractional dimensional space. We extract the…
The recently emerged concept of all-dielectric nanophotonics based on optical Mie resonances in high-index dielectric nanoparticles has proven a promising pathway to boost light-matter interactions at the nanoscale. In this work, we discuss…
Transition metal dichalcogenides (TMDCs) have attracted significant attention for optoelectronic, photovoltaic and photoelectrochemical applications. The properties of TMDCs are highly dependent on the number of stacked atomic layers, which…
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap,…
Large-area growth of continuous transition metal dichalcogenides (TMDCs) layers is a prerequisite to transfer their exceptional electronic and optical properties into practical devices. It still represents an open issue nowadays. Electric…
In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS$_2$ and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can…
Semiconducting monolayer of 2D material are able to concatenate multiple interesting properties into a single component. Here, by combining opto-mechanical and electronic measurements, we demonstrate the presence of a partial 2H-1T phase…