2024/10/03 by Haiyuan Wang, Nicolas Stenger, Wang, Haiyuan +7 · 3 citations
Chemistry · Engineering · Materials Science · #Applied Physics (physics.app-ph) #Carbon Nanotubes in Composites #FOS: Physical sciences #Fullerene Chemistry and Applications #Materials Science (cond-mat.mtrl-sci) #Medical Physics (physics.med-ph) #Molecular Junctions and Nanostructures
paper · pdf · doi:10.48550/arxiv.2410.02292
openalex publication_date 2024/10/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The generation and manipulation of non-classical states of light is central to quantum technologies. Color centers in insulators have been extensively studied for single-photon generation, but organic molecules immobilized on substrates have gained attention due to their superior scalability, large oscillator strengths, and tunable emission frequency. Here, we use first-principles calculations to investigate the photoemission from organic molecules adsorbed on 2D materials. Focusing on terrylene on hexagonal boron nitride (hBN), we obtain zero phonon line (ZPL) energies and emission lineshapes in excellent agreement with experiments. Notably, antisite defects in hBN can immobilize the molecule without influencing its key emission features. We further show that the main effect of the 2D substrate is to introduce sharp sidebands near the ZPL as a fingerprint of hindered rotational, translational, or bending modes of the molecule. Our findings provide insight into how substrate interactions shape the optical properties of molecular systems for quantum applications.