Dresden 2020 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 67: 2D Materials IV: Interfacial Interactions (joint session O/CPP/HL)
CPP 67.5: Talk
Wednesday, March 18, 2020, 11:30–11:45, WIL B321
Screening effects at the internal interfaces of bulk-like MoS2 — •Philipp Marauhn, Peter Krüger, and Michael Rohlfing — Institut für Festkörpertheorie, Westfälische Wilhelms-Universität, 48149 Münster, Germany
The two-dimensional nature of TMDCs is intrinsically linked to reduced screening. This renders the materials sensitive to their dielectric environment. Quasiparticle calculations of MoS2 deposited on different substrates have shown the importance to account for environmental screening [1]. In this talk we discuss how screening effects modify the electronic structure across the internal interfaces of bulk-like MoS2.
In a first step we use a tight-binding model to reproduce the band structure on a level of density functional theory. To include polarization effects, we extend the model by introducing a self-energy operator constructed from layer-resolved quasiparticle corrections calculated within the framework of GW. Using this GW-tight-binding approach, we show that environmental screening has strong impact on the formation of the subbands which originate from interlayer interactions. Most striking, at the K-point, the surface layer decouples from lower lying layers forming a direct gap which is distinctly different from that of the total system.
[1] M. Drüppel et al., Nat. Commun. 8(1), 2117 (2017)