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Berlin 2024 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 26: 2D Materials and Heterostructures: Quantum Emitters and Defects

HL 26.6: Talk

Wednesday, March 20, 2024, 10:45–11:00, EW 201

Understanding the Role of Defects in WS2 layer in contact with ZnO substrate — •Dedi Sutarma and Peter Kratzer — Department of Physics, University of Duisburg-Essen

The remarkable properties of two-dimensional (2D) materials have garnered significant attention in recent years, and understanding their fundamental behavior is critical for developing next-generation technologies. In this study, we investigate the microscopic behavior of a 2D material, WS2, with ZnO (1 -1 0 0) taking the role as the substrate as well as charge injection layer in this van der Waals (vdW) heterostructures. Using density functional theory calculations, we examine the structural and optoelectronic properties of the WS2/ZnO, including the impact of point defects. Herein, band alignment of the heterojunction is found to be type I, with the larger band gap in ZnO, which is desirable for using ZnO as an electron injector for radiative recombination in monolayer WS2 forming the active layer in a light-emitting device. Our results demonstrate that defects can significantly modulate the electronic properties of the interface, including band alignment and charge transfer. Furthermore, absorption and Raman spectra are calculated to understand the optical behavior of this system. This work is funded by DFG IRTG 2803 and NSERC CREATE.

Keywords: Density Functional theory; ZnO; WS2; Heterostructures; Optoelectronic Devices

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