Related papers: A tight-binding model for MoS$_2$ monolayers
Monolayers of transition-metal dichalcogenides (TMDs) hold great promise as future nanoelectronic and optoelectronic devices. An essential feature for achieving high device performance is the use of suitable supporting substrates, which can…
We investigate a simplified continuum model of a twisted homotrilayer TMD with negligible next-nearest layer couplings. We systematically analyze band structure and topology of various stacking configurations in a twist angle range from…
The low-energy band structure of few-layer MoS$_2$ is relevant for a large variety of experiments ranging from optics to electronic transport. Its characterization remains challenging due to complex multi band behavior. We investigate the…
Transition metal dichalcogenides have attracted much attention recently due to their potential applications in spintronics and photonics as a result of the indirect to direct band gap transition and the emergence of the spin-valley coupling…
Monolayer transition-metal dichalcogenides are direct gap semiconductors with great promise for optoelectronic devices. Although spatial correlation of electrons and holes plays a key role, there is little experimental information on such…
Charge transport in MoS2 in the low carrier density regime is dominated by trap states and band edge disorder. The intrinsic transport properties of MoS2 emerge in the high density regime where conduction occurs via extended states. Here,…
We explore the band structure and ballistic electron transport in twisted bilayer $\textrm{MoS}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the…
The quasiparticle (QP) band structures of both strainless and strained monolayer MoS$_{2}$ are investigated using more accurate many body perturbation \emph{GW} theory and maximally localized Wannier functions (MLWFs) approach. By solving…
The electronic structure of (group-III) metal-monochalcogenide monolayers exhibits many unusual features. Some, such as the unusually distorted upper valence band dispersion we describe as a 'caldera', are primarily the result of purely…
We reveal by first-principles calculations that the interlayer binding in a twisted MoS2/MoTe2 heterobilayer decreases with increasing twist angle, due to the increase of the interlayer overlapping degree, a geometric quantity describing…
An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1_0 structure. A realistic Slater-Koster parametrisation for…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
We directly measure the electronic structure of twisted graphene/MoS2 van der Waals heterostructures, in which both graphene and MoS2 are monolayers. We use cathode lens microscopy and microprobe angle-resolved photoemission spectroscopy…
Recently emerging large-area single-layer MoS2 grown by chemical vapor deposition has triggered great interest due to its exciting potential for applications in advanced electronic and optoelectronic devices. Unlike gapless graphene, MoS2…
Various types of defects in MoS2 monolayers and their influence on the electronic structure and transport properties have been studied using the Density-Functional based Tight-Binding method in conjunction with the Green's Function…
Moir\'e patterns are known to confine electronic states in transition metal dichalcogenide bilayers, thus generalizing the notion of magic angles discovered in twisted bilayer graphene to semiconductors. Here, we present a revised…
We present an analytical investigation of the optical absorption spectrum of monolayer molybdenumdisulfide. Based on the density matrix formalism, our approach gives insights into the microscopic origin of excitonic transitions, their…
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap,…