Dresden 2026 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 49: Quantum Emitters in 2D Semiconductors

HL 49.3: Vortrag

Donnerstag, 12. März 2026, 17:00–17:15, POT/0081

Exciton-enhanced light emission in pristine and doped MoS₂ from ab initio calculations — •Adriana Bocchini¹, Djennane Khaoula², Henry Hübschmann¹, Nikita Siverin³, Andreas Farenbruch³, Maja Groll¹, Klaus Jöns¹, Gerhard Berth¹, Dmitri Yakovlev³, Wolf Gero Schmidt¹, and Uwe Gerstmann¹ — ¹Universität Paderborn, Germany — ²Yahia Fares University of Medea, Algeria — ³Technische Universität Dortmund, Germany

Two-dimensional transition metal dichalcogenides (2D-TMDs) are emerging as a suitable alternative in a variety of electronic and optoelectronic devices [1,2]. The properties of this family, in fact, can be systematically customized upon structural modification, e.g., via exfoliation or dopants. Notably, most of these properties are strongly determined by excitons, the formation of which is strongly facilitated by defects [3]. In this study, we use DFT routines to systematically investigate the influence of excitons on the optical properties of MoS₂ films. Thereby, we do not only analyze the dependency of the optical response on the layer thickness, but also their evolution upon the application of external electric fields or by twisting the layers relative to each other. In addition, we model MoS₂-based Janus structures by selectively substituting some of the S atoms with heavier chalcogens and analyze the suitability of these configurations as possible light-emitting solid-state quantum dots.

[1] R. Thayil,, et al., Small 21, 2412467 (2025)

[2] S. Joseph, et al., Mater. Chem. Phys. 297, 127332 (2023)

[3] J. Qu et al., ACS Nano 18, 34322 (2024)

Keywords: MoS$_2$; Janus structures; quantum dots; excitons; SHG