Regensburg 2022 – scientific programme
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O: Fachverband Oberflächenphysik
O 81: 2D Materials 4: Heterostructures
O 81.4: Talk
Friday, September 9, 2022, 11:15–11:30, S052
Real-time TD-DFTB simulations and modeling of Fano-induced transparency in molecular van der Waals Heterostructures — •Carlos R. Lien-Medrano1, Franco P. Bonafé2, Chi Yung Yam3, Carlos-Andres Palma4, Cristián G. Sánchez5, and Thomas Frauenheim1 — 1BCCMS, Uni-Bremen, Germany — 2MPSD, Hamburg, Germany — 3CSAR, Shenzhen, P. R. China — 4IOP, Beijing, P.R. China — 5UNCuyo, Mendoza, Argentina
While gating and doping in two-dimensional (2D) materials is well-known, the physics of photosensitizing and advanced optical properties have not been fully investigated, especially in the context of molecular vdW heterostructures (MVHs), that is, regular monolayer stacks on 2D materials. In a recent work [1], we employed an adapted Gersten-Nitzan (two point dipoles) model and real time time-dependent density functional tight-binding to study the optoelectronics of self-assembled monolayers on graphene nanoribbons. We found Fano resonances that cause electromagnetic induced opacity and transparency and reveal an additional incoherent process leading to interlayer exciton formation with a characteristic charge transfer rate. These results showcase hybrid van der Waals heterostructures as paradigmatic 2D optoelectronic stacks, featuring tunable Fano optics and unconventional charge transfer channels. Our findings open a path for improved design of modular multilayer organic photovoltaic devices.
[1] Lien-Medrano, C. R., et al. Fano Resonance and Incoherent Interlayer Excitons in Molecular van der Waals Heterostructures. Nano Letters (2022), 22(3), 911-917.