Band structure and orbital character of monolayer MoS
Feb 1, 2018 · In this paper, based on a tight-binding (TB) model, first we present the calculations of eigenvalues as band structure and then present the eigenvectors as probability amplitude for finding electron in atomic orbitals for monolayer MoS 2 in the first Brillouin zone.
Electronic structure of a single MoS2 monolayer - ScienceDirect
May 1, 2012 · We have investigated the electronic structure of a single MoS 2 monolayer. We find that a single MoS 2 monolayer is a direct K → K bandgap semiconductor. Orbital population analysis indicates that the states responsible for the K → K transition arise from the Mo d-band and are strongly localized on the metal ion (Mo). We explored the ...
May 2, 2012 · In both monolayer and bilayer, the separations be-tween layers from the closest supercell are set to be 19 A. We have tested that increasing these separations would not e ect the band structure. In the LDA calculations k-point meshes of 14 14 7, 14 14 3, and 14 14 7 have been used in monolayer, bilayer, and bulk, respectively.
Band structure and orbital character of monolayer MoS2 with eleven-band ...
Feb 1, 2018 · In this paper, based on a tight-binding (TB) model, first we present the calculations of eigenvalues as band structure and then present the eigenvectors as probability amplitude for finding electron in atomic orbitals for monolayer MoS 2 in the first Brillouin zone.
K-Λ crossover transition in the conduction band of monolayer …
Nov 3, 2017 · The band structure of monolayer MoS 2 is well known to have a direct gap at K (K′) point, whereas the second lowest conduction band minimum is located at Λ point, which may interact with the valence band maximum at K point, to make an indirect optical bandgap transition.
The band structures for (a) monolayer InSe structure and InSe with a K ...
By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, surface functionalization by metallic elements (K, Al, Mg and typical transition...
Study of Structural and Electronic Properties of 2D WSe2 Monolayer
Sep 4, 2022 · The bandgap of the monolayer WSe2 is 1.21 eV. The structure has 2H prototype with the trigonal prismatic arrangement of centered W atom surrounded by Se atoms. Therefore, the WSe2 monolayer band structure concludes the …
Dynamical stability, electronic structure and optical absorption of ...
Oct 29, 2024 · Plot shows the electronic band structure of the strained PG monolayer at the DFT-GGA (blue curves) level and at the G 0 W 0 (black curves) level for (a) -10%, (b) -5%, (d) 5% and (e) 10% of biaxial strain
Strain-Modulated Electronic and Optical Properties of Monolayer …
Sep 13, 2022 · The electronic band structure of both monolayer and bilayer CdS structures is studied under biaxial strain within a strain limit of δ = −10% to δ = +10%, where the negative and positive signs represent compressive and tensile strain, respectively. Our calculation shows that the total energy of each system depends weakly on the applied ...
Geometric and electronic structures of monolayer potassium …
With increasing K dosage, K atoms adsorb on the KC 60 monolayer to form K 4/3 C 60 clusters, which disperse randomly at first and then aggregate into a long-range ordered K 4/3 C 60 phase. Further increase of K dosage leads to the formation of K 2 C 60 monolayer, where one ML of K atoms reside above the KC 60 monolayer.