Regensburg 2025 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 17: 2D Semiconductors and van der Waals Heterostructures III

HL 17.13: Vortrag

Dienstag, 18. März 2025, 12:45–13:00, H15

Accelerated electron-hole separation at the organic-inorganic anthracene/Janus MoSSe interface — •Hamid Mehdipour¹, Peter Kratzer², and Oleg Prezhdo³ — ¹University of Duisburg-Essen, Duisburg, Germany — ²University of Duisburg-Essen, Duisburg, Germany — ³University of Southern California, Los Angeles, United States;

Organic light-absorbing materials with two-dimensional semiconductor layers as contact electrodes are promising for efficient and low-cost energy-harvesting applications. Considering anthracene as an absorber and a MoSSe Janus monolayer, and basing our work on a set of preliminary DFT calculations, we employ non-adiabatic molecular dynamics to show that electron transfer from anthracene to MoSSe is faster on the Se than on the S side. The transfer from anthracene to MoS₂ and MoSe₂ monolayers takes intermediate times. As a rule, we find that a shorter adsorption distance produces a stronger donor-acceptor coupling. The smaller distance on the Se side is rationalized by the attractive dipolar interaction between the intrinsic dipole moment of the Janus structure and the dipole induced upon molecule adsorption. Quantum coherence adjusted by the out-of-plane vibrations also has a significant impact on the transfer time. Our study provides detailed insights into adsorption of molecules on Janus structures and the resulting electronic and electron-vibrational interactions. The results suggest that the dipole interaction plays an important role in thermodynamic stability, alignment of electronic levels, and electron-vibrational dynamics.

Keywords: Density functional theory; Non-adiabatic molecular dynamics; Janus MoSSe; anthracene; Dipolar interaction