Band structure of MoS_2, MoSe_2, and alpha-MoTe_2: Angle-resolved photoelectron spectroscopy and ab-initio calculations

Abstract

In this work the complete valence-band structure of the molybdenum dichalcogenides MoS_2, MoSe_2, and alpha-MoTe_2 is presented and discussed in comparison. The valence bands have been studied using both angle-resolved photoelectron spectroscopy (ARPES) with synchrotron radiation, as well as, ab-initio band-structure calculations. The ARPES measurements have been carried out in the constant-final-state (CFS) mode. The results of the calculations show in general very good agreement with the experimentally determined valence-band structures allowing for a clear identification of the observed features. The dispersion of the valence bands as a function of the perpendicular component k_perp of the wave vector reveals a decreasing three-dimensional character from MoS_2 to alpha-MoTe_2 which is attributed to an increasing interlayer distance in the three compounds. The effect of this k_perp dispersion on the determination of the exact dispersion of the individual states as a function of k_parallel is discussed. By performing ARPES in the CFS mode the k_parallel-component for off-normal emission spectra can be determined. The corresponding k_perp-value is obtained from the symmetry of the spectra along the GammaA, KH, and ML line, respectively.

12 pages, 12 figures, to appear in PRB

Cited by in corpus (96)

• Atomically thin MoS2: A new direct-gap semiconductor
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Electroluminescence in Single Layer MoS2
• Van der Waals Density Functional for Layered Structures
• Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides
• New route for stabilization of 1T-WS2 and MoS2 phases
• Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors
• Shear and Layer Breathing Modes in Multilayer MoS2
• Lattice Vibrational Modes and Phonon Thermal Conductivity of Monolayer MoS2
• Mechanical and Electronic Properties of MoS${}_2$ Nanoribbons and Their Defects
• Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study
• Field-Effect Transistors Based on Few-Layered alpha-MoTe_2
• Semiconductor-metal transition in semiconducting bilayer sheets of transition metal dichalcogenides
• Electronic properties of single-layer and multilayer transition metal dichalcogenides $M{X}_2$ ($M=$ Mo, W and $X=$ S, Se)
• Vibrational and optical properties of MoS${}_2$: from monolayer to bulk
• Thickness-Dependent Differential Reflectance Spectra of Monolayer and Few-Layer MoS2, MoSe2, WS2 and WSe2
• A systematic study of structural, electronic and optical properties of atomic scale defects in 2D transition metal dichalcogenides MX${}_2$ (M = Mo,W; X = S, Se, Te)
• A first-principles study of van der Waals interactions and lattice mismatch at MoS2/metal interfaces
• Electric Field Effects on Armchair MoS2 Nanoribbons
• Interlayer coupling in commensurate and incommensurate bilayer structures of transition metal dichalcogenides
• Ising Superconductivity and Majorana Fermions in Transition Metal Dichalcogenides
• Possible Topological Superconducting Phases of MoS${}_2$
• Electronic Structure of Epitaxial Single-Layer MoS${}_2$
• First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
• Contact Engineering High Performance n-Type MoTe2 Transistors
• Observation of monolayer valence band spin-orbit effect and induced quantum well states (QWS) in MoX2
• Electronic structure, spin-orbit coupling, and interlayer interaction in bulk MoS2 and WS2
• Density-functional study of LixMoS2 intercalates (0<=x<=1)
• Theory of second harmonic generation in few-layered MoS2
• Anomalous Frequency Trends in MoS2 Thin Films Attributed to Surface Effects
• Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS${}_2$
• Ab initio study of bilateral doping within the MoS2-NbS2 system
• Ohmic contacts to 2D semiconductors through van der Waals bonding
• Nonlinear Optical Properties of Transition Metal Dichalcogenide MX${}_2$ (M = Mo, W; X = S, Se) Monolayers and Trilayers from First-principles Calculations
• Raman scattering in transition metal dichalcogenides MTe2 (M = Mo, W)
• Interactions and superconductivity in heavily doped MoS2
• Layer dependent electronic structure changes in transition metal dichalcogenides- The microscopic origin
• Large-Area Two-Dimensional Layered MoTe${}_2$ by Physical Vapor Deposition and Solid-Phase Crystallization in a Tellurium-Free Atmosphere
• Ballistic performance comparison of monolayer transition metal dichalcogenide MX2 (M = Mo, W; X = S, Se, Te) MOSFETs
• Intervalley scattering in MoS${}_2$ imaged by two-photon photoemission with a high-harmonic probe
• Direct versus indirect band gap emission and exciton-exciton annihilation in atomically thin molybdenum ditelluride (MoTe${}_2$)
• Theoretical and experimental investigation of vacancy-based doping of monolayer MoS${}_2$ on oxide
• Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
• Atomistic simulation of the electronic states of adatoms in monolayer MoS2
• Moiré structure of MoS${}_2$ on Au(111): Local structural and electronic properties
• Growth, stabilization and conversion of semi-metallic and semiconducting phases of MoTe2 monolayer by molecular-beam epitaxy
• A setup for extreme-ultraviolet ultrafast angle-resolved photoelectron spectroscopy at 50-kHz repetition rate
• Odd-parity superconductivity in bilayer transition metal dichalcogenides
• Atomistic Full-Band Simulations of Monolayer MoS2 Transistors
• Strain enhanced superconductivity of Mo$X_2$ ($X$=S or Se) bilayers with Na intercalation
• Direct calculation of the linear thermal expansion coefficients of MoS2 via symmetry-preserving deformations
• Stability of charged sulfur vacancies in 2D and bulk MoS${}_2$ from plane-wave density functional theory with electrostatic corrections
• Mg(OH)2 -WS2 Heterobilayer: Electric Field Tunable Bandgap Crossover
• Hybrid k$\cdot$p tight-binding model for subbands and infrared intersubband optics in few-layer films of transition-metal dichalcogenides: MoS${}_2$, MoSe${}_2$, WS${}_2$ and WSe${}_2$
• Layer-dependent anisotropic electronic structure of freestanding quasi-two-dimensional MoS${}_2$
• Dimensional cross-over of the bandgap transition in quasi-two-dimensional MoS2
• Angle-resolved photoemission study and first principles calculation of the electronic structure of GaTe
• Topological superconductivity at the edge of transition metal dichalcogenides
• Investigation of the dispersion and the effective masses of excitons in bulk 2H-MoS2 using transition electron energy-loss spectroscopy
• A rule-free workflow for the automated generation of databases from scientific literature
• Density functional theory calculation of edge stresses in monolayer MoS${}_2$
• Ideal strength and phonon instability of strained monolayer materials
• Spin- and valley- coupled electronic states in monolayer WSe2 on bilayer graphene
• Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules
• Superconductivity in twisted Graphene $\mathrm{NbS}{\mathrm{e}}_2$ heterostructures
• Unconventional superconductivity and anomalous response in hole-doped transition metal dichalcogenides
• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$
• Rigid-layer Raman-active modes in $N$-layer Transition Metal Dichalcogenides: interlayer force constants and hyperspectral Raman imaging
• Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides
• Chern insulators without band inversion in MoS2 monolayers with 3d adatoms
• Green${}^{\prime }$s function approach to edge states in transition metal dichalcogenides
• Is the doped MoS2 basal plane an efficient hydrogen evolution catalyst? Calculations of voltage-dependent activation energy
• DFT study of itinerant ferromagnetism in $p$-doped monolayers of MoS${}_2$
• Layer and orbital interference effects in photoemission from transition metal dichalcogenides
• Donors, Acceptors, and a Bit of Aromatics: Electronic Interactions of Molecular Adsorbates on hBN and MoS${}_2$ Monolayers
• Strain Induced Modulation of Local Transport of 2D Materials at the Nanoscale
• Multi-scale photonic emissivity engineering for relativistic lightsail thermal regulation
• Nature and Origin of Unusual Properties in Chemically Exfoliated 2D MoS_2
• Vibrational and dielectric properties of monolayer transition metal dichalcogenides
• Proximity-Induced Mixed Odd and Even Frequency Pairings in Monolayer NbSe${}_2$
• A Hybrid-DFT Study of Intrinsic Point Defects in $M{X}_2$ ($M$=Mo, W; $X$=S, Se) Monolayers
• Prediction of Two-Dimensional Monochalcogenides: MoS and WS
• Spin triplet superconducting pairing in doped MoS${}_2$
• Adsorption and dissociation of diatomic molecules in monolayer $1H$-MoSe${}_2$
• Surface band characters of Weyl semimetal candidate material MoTe${}_2$ revealed by one-step ARPES theory
• Effect of Electron-Phonon Interaction and Ionized Impurity Scattering on the Room Temperature Thermoelectric Properties of Bulk $MoS{e}_2$
• Many-body exchange-correlation effects in MoS${}_2$ monolayer: The key role of nonlocal dielectric screening
• Interplay of crystal thickness and in-plane anisotropy and evolution of quasi-one dimensional electronic character in ReSe${}_2$
• Hydrogen-impurity induced unconventional magnetism in semiconducting molybdenum ditelluride
• Unconventional pairing in Ising superconductors: Application to monolayer NbSe${}_2$
• Symmetry-breaking and spin-blockage effects on carrier dynamics in single-layer tungsten diselenide
• Near-field refractometry of van der Waals crystals
• Local breaking of the spin degeneracy in the vortex states of Ising superconductors: Induced antiphase ferromagnetic order
• Activated Layered Magnetism from Bulk TiN
• Phonon-assisted photoluminescence of bilayer MoS${}_2$ from first principles
• Strain-induced tuning of optical properties of layered Mo$S_2$