Thirteen-band Tight-binding Model for the MoS2 Monolayer

Meneghetti, Luiz Antonio; Bruno-Alfonso, Alexys

doi:10.1590/1980-5373-mr-2021-0059

Cited by 4 publications

(4 citation statements)

References 27 publications

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“…To investigate the device characteristics of MoS 2 FETs, the properties of the device are simulated using the non-equilibrium Green’s function (NEGF) method, which solves Schrödinger’s wave equation under non-equilibrium conditions with periodic boundary conditions. Here, the Hamiltonian of such devices has been obtained by employing the Tight-Binding approach with overlapping integrals of neighboring atoms [ 35 , 36 ]. Using the results of the Schrödinger scheme, a self-consistent scheme is developed in which the potential and electron charge density are iterated until convergence.…”

Section: Computational Modeling and Methodologymentioning

confidence: 99%

Effects of Channel Length Scaling on the Electrical Characteristics of Multilayer MoS2 Field Effect Transistor

et al. 2023

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With the rapid miniaturization of integrated chips in recent decades, aggressive geometric scaling of transistor dimensions to nanometric scales has become imperative. Recent works have reported the usefulness of 2D transition metal dichalcogenides (TMDs) like MoS2 in MOSFET fabrication due to their enhanced active surface area, thin body, and non-zero bandgap. However, a systematic study on the effects of geometric scaling down to sub-10-nm nodes on the performance of MoS2 MOSFETs is lacking. Here, the authors present an extensive study on the performance of MoS2 FETs when geometrically scaled down to the sub-10 nm range. Transport properties are modelled using drift-diffusion equations in the classical regime and self-consistent Schrödinger-Poisson solution using NEGF formulation in the quantum regime. By employing the device modeling tool COMSOL for the classical regime, drain current vs. gate voltage (ID vs. VGS) plots were simulated. On the other hand, NEGF formulation for quantum regions is performed using MATLAB, and transfer characteristics are obtained. The effects of scaling device dimensions, such as channel length and contact length, are evaluated based on transfer characteristics by computing performance metrics like drain-induced barrier lowering (DIBL), on-off currents, subthreshold swing, and threshold voltage.

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Section: Computational Modeling and Methodologymentioning

confidence: 99%

Effects of Channel Length Scaling on the Electrical Characteristics of Multilayer MoS2 Field Effect Transistor

et al. 2023

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“…Table 1: Properties of the TB models. With the exception of TB models that include the s-orbital [17,18] and overlap matrices [18,19], all relevant models in literature can be reduced to a model in this table. The dand p-orbitals determine if a spin flip can happen.…”

Section: Spin-orbit Couplingmentioning

confidence: 99%

“…The TB models from literature are divided in two categories, models that use the SK [13,14,17,20,[23][24][25][26][27][28][29] or SG [12,15,21,22] approach. The different TB models have certain orbital bases φ µ,ρ and a selection of hoppings δ, up to δ max , as summarized in table 1.…”

Section: Description Of the Modelsmentioning

confidence: 99%

Comparative analysis of tight-binding models for transition metal dichalcogenides

Jorissen,

Covaci,

Partoens

2024

SciPost Phys. Core

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We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing MoS_2MoS2 as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.

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“…As is well known, owing to the 2D spatial confinement and reduced dielectric screening as well as large electron and hole effective masses, MXenes exhibit exceptionally strong Coulomb interactions which favor the formation of excitonic quasiparticles sch as excitons, trions, biexcitons, bound excitons, bound trions, etc. 25,26 Exploring the physical properties of MXenes by the TB model is highly demanded since the TB description provides a simple starting point for the further inclusion of many-body electron–electron interactions and of the dynamical effects of the electron–lattice interaction in MXene-based materials.…”

Section: Introductionmentioning

confidence: 99%