Related papers: Electronic Structure of Epitaxial Single-Layer MoS…
Molybdenum disulfide (MoS2) of single and few-layer thickness was exfoliated on SiO2/Si substrate and characterized by Raman spectroscopy. The number of S-Mo-S layers of the samples was independently determined by contact-mode atomic-force…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
Using density functional theory, the electronic structures of single walled molybdenum disulfide nanotubes (MoS$_2$ NTs) were investigated as a function of diameter. Our calculations show that the electronic structure near the band gap is…
The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and…
Magnetic two-dimensional (2D) semiconductors have attracted a lot of attention because modern preparation techniques are capable of providing single crystal films of these materials with precise control of thickness down to the single-layer…
Structural defects in 2D-transition metal dichalcogenides are critical in modulating their optical and electrical behavior. Nevertheless, precise defect control within the monolayer regime poses a significant challenge. Herein, a…
Transition metal dichalcogenide, especially MoS2 has attracted lot of attention recently owing to its tunable visible range band gap and anisotropic electronic and transport properties. Here, we report a comprehensive inelastic light…
The geometrical and electronic structure of potassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…
Despite its potential in the fields of optoelectronics and topological insulators, experimental electronic band structure studies of Bi-doped GaAs are scarce. The reason is the complexity of growth which tends to leave bulk and in…
We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…
Modulation of electronic properties of materials by electric fields is central to the operation of modern semiconductor devices, providing access to complex electronic behaviors and greater freedom in tuning the energy bands of materials.…
In this work, we investigated the electronic structure and the quantum capacitance of the functionalized MoS$_2$ monolayer. The functionalizations have been done by using different ad-atom adsorption on Mo$S_2$ monolayer. Density functional…
Conduction band-edge spin-orbit splitting (SOS) in monolayer transition metal dichalcogenides determines a competition between bright and dark excitons and sets conditions for spintronics applications of these semiconductors. Here, we…
We discuss here the effect of band nesting and topology on the spectrum of excitons in a single layer of MoS$_2$, a prototype transition metal dichalcogenide material. We solve for the single particle states using the ab initio based…
The monolayer WSe2 is interesting and important for future application in nanoelectronics, spintronics and valleytronics devices, because it has the largest spin splitting and longest valley coherence time among all the known monolayer…
Using density functional theory, we investigate the electronic structure of the alpha phase of an antimony monolayer in its isolated form and in contact to the (111) surface of gold. We demonstrate that the isolated single-layer actually…
The influence of an external electric field on single-layer transition-metal dichalcogenides TX2 with T = Mo, W and X = S, Se (MoWSeS) have been investigated by means of density-functional theory within two-dimensional periodic boundary…
Molybdenum disulfide (MoS$_2$) is a promising candidate for 2D nanoelectronic devices, that shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS$_2$ upon both compressive and tensile strains…
Monolayer transition metal dichalcogenides are novel, gapped two-dimensional materials. Toward device applications, we consider MoS$_2$ layers on dielectrics, in particular in this work, the effect of vacancies on the electronic structure.…