Related papers: Density Functional Theory based Study of Chlorine …
We report the interplay between charge-density-wave (CDW) and superconductivity of 1$T$-Fe$_{x}$Ta$_{1-x}$S$_{2}$ ($0\leq x \leq 0.05$) single crystals. The CDW order is gradually suppressed by Fe-doping, accompanied by the disappearance of…
In this work, we present an investigation regarding how and why molecular hydrogen changes the electronic properties of graphene field effect transistors. We demonstrate that interaction with H2 leads to local doping of graphene near of the…
Electrochemical gating has been demonstrated as a powerful tool to tune the physical properties of two-dimensional (2D) materials, leading to lots of fascinating quantum phenomena. However, the reported liquid-nature electrolytes (e.g,…
Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have…
Excellent gate electrostatics in field effect transistors (FETs) based on two-dimensional transition metal dichalcogenide (2D TMD) channels can dramatically decrease static power dissipation. Energy efficient FETs operate in enhancement…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution…
Atomically thin semiconductors have versatile future applications in the information and communication technologies for the ultimate miniaturization of electronic components. In particular, the ongoing research demands not only a…
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…
Layered two-dimensional (2D) semiconducting transition metal dichalcogenides (TMD) have been widely isolated, synthesized, and characterized recently. Numerous 2D materials are identified as the potential candidates as channel materials for…
Although MoS2 field-effect transistors (FETs) with high-k dielectrics are promising for electron device applications, the underlying physical origin of interface degradation remains largely unexplored. Here, we present a systematic analysis…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
The application of two-dimensional (2D) semiconductors, such as monolayer MoS2, is limited by the high contact resistance commonly attributed to interfacial barriers at metal contacts. Furthermore, the dependence of electrical conductivity…
The interlayer coupling in van der Waals heterostructures governs a variety of optical and electronic properties. The intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs) offers a simple and versatile approach to tune…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Studying the reason, why single-layer molybdenum disulfide (MoS$_2$) appears to fall short of its promising potential in flexible nanoelectronics, we found that the nature of contacts plays a more important role than the semiconductor…
We use a first-principles based self-consistent momentum-resolved density fluctuation (MRDF) model to compute the combined effects of electron-electron and electron-phonon interactions to describe the superconducting dome in the correlated…
The theory of thermodynamic properties of two-band superconductor with reduced density charge carriers is developed on the base of phonon superconducting mechanism with strong electron-phonon interaction. This theory is adapted to describe…
To reduce Schottky-barrier-induced contact and access resistance, and the impact of charged impurity and phonon scattering on mobility in devices based on 2D transition metal dichalcogenides (TMDs), considerable effort has been put into…
Metal contacts are a key limiter to the electronic performance of two-dimensional (2D) semiconductor devices. Here we present a comprehensive study of contact interfaces between seven metals (Y, Sc, Ag, Al, Ti, Au, Ni, with work functions…