Origin of layer dependence in band structures of two-dimensional materials

Abstract

We study the origin of layer dependence in band structures of two-dimensional materials. We find that the layer dependence, at the density functional theory (DFT) level, is a result of quantum confinement and the non-linearity of the exchange-correlation functional. We use this to develop an efficient scheme for performing DFT and GW calculations of multilayer systems. We show that the DFT and quasiparticle band structures of a multilayer system can be derived from a single calculation on a monolayer of the material. We test this scheme on multilayers of MoS${}_2$, graphene and phosphorene. This new scheme yields results in excellent agreement with the standard methods at a fraction of the computation cost. This helps overcome the challenge of performing fully converged GW calculations on multilayers of 2D materials, particularly in the case of transition metal dichalcogenides which involve very stringent convergence parameters.

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Cited by in corpus (11)

• Ultraflat bands and shear solitons in Moiré patterns of twisted bilayer transition metal dichalcogenides
• Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations
• First-principles investigation of graphene/MoS2 bilayer heterostructures using Tkatchenko-Scheffler van der Waals method
• Origin and Evolution of Ultraflatbands in Twisted Bilayer Transition Metal Dichalcogenides: Realization of Triangular Quantum Dot Array
• Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS${}_2$
• NaCl-assisted CVD growth of wafer scale high quality trilayer MoS${}_2$ and the role of concentration boundary layer
• Moiré induced topology and flat bands in twisted bilayer WSe${}_2$: A first-principles study
• Facet Dependent Catalytic Activities of Anatase TiO${}_2$ for CO${}_2$ Adsorption and Conversion
• Anisotropic Electron-Hole Excitation and Large Linear Dichroism in Two-Dimensional Ferromagnet CrSBr with In-Plane Magnetization
• Native Point Defects in Mono-- and Bi--layer Phosphorene
• Kolmogorov-Crespi Potential For Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations In Moiré Superlattices