Related papers: Enhancing heat transport in MoS2 via defect-engine…
Ballistic transport characteristics of metal-oxide semiconductor field effect transistors (MOSFETs) based on anisotropic two-dimensional (2-D) materials monolayer HfS2 and phosphorene are explored through quantum transport simulations. We…
Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of…
Ab-initio density functional theory calculations are performed to study the electronic properties of a MoS2 monolayer deposited over a SiO2 substrate in the presence of interface impurities and defects. When MoS2 is placed on a defect-free…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
Efficient heat dissipation to the substrate is crucial for optimal device performance in nanoelectronics. We develop a theory of electronic thermal boundary conductance (TBC) mediated by remote phonon scattering for the single-layer…
Interface chemistry and defect formation in MoS2 thin films grown on single crystal substrates critically determine the electronic structure of MoS2 and thus can strongly modify material functionality relevant for many applications,…
The experimental studies about monolayer transition metal dichalcogenides in the recent year reveal this kind of compounds have many metastable phases with unique physical properties, not just 1H phases. Here, we focus on the 1T'' phase and…
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional materials. Superconductivity is generally thought to be vulnerable to these effects, but here we…
In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like structures. Besides the Schottky barrier height, the transfer…
Lattice defects and interfacial absorbates represent two extrinsic but ubiquitous factors that exert profound impacts on the luminescent properties of semiconductors. However, their impacts are normally tangled and remain to be separately…
In this work, the transport of tunnel field-effect transistor (TFET) based on vertically stacked hereto-structures from 2D transition metal dichalcogenide (TMD) materials is investigated by atomistic quantum transport simulations. WTe2-MoS2…
The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Boltzmann transport theory calculations. To this end, a recent van der Waals density…
We have established a rigorous theoretical formalism for Floquet engineering, or investigating and eventually tailoring most crucial electronic properties of tetragonal molybdenum disulfide (1T$^\prime$-MoS$_2$), by applying an external…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
Electron doping is an excellent tuning knob to explore different phases of matter in two-dimensional (2D) materials. For example, tuning the Fermi level at a van Hove singularity in twisted bilayer graphene can enhance electron-electron…
Ultrathin transition metal dichalcogenides (TMDCs) of Mo and W show great potential for digital electronics and optoelectronic applications. Whereas early studies were limited to mechanically exfoliated flakes, the large-area synthesis of…
Semiconducting 2D materials, such as transition metal dichalcogenides (TMDs), are emerging in nanomechanics, optoelectronics, and thermal transport. In each of these fields, perfect control over 2D material properties including strain,…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
Two-dimensional (2D) semiconductors such as molybdenum disulfide (MoS2) have recently attracted extensive research attention due to their promising compatibility with silicon based electronics. However, several key challenges still limit…
The formation of extended sulfur vacancies in MoS2 monolayers is closely associated with catalytic activity and may also be the basis for its memristive behavior. Nanosecond-scale molecular dynamics simulations using machine learning…