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BP: Fachverband Biologische Physik

BP 2: Computational Biophysics I

BP 2.7: Vortrag

Montag, 9. März 2026, 11:15–11:30, BAR/0106

Dielectric response of graphene and MoS₂ nanopores in the detection of single amino acids — •Longlong Li and Maria Fyta — Computational Biotechnology, RWTH Aachen University, Germany

Recent advances in two-dimensional (2D) material nanopores have opened new opportunities for biosensing with single-molecule precision. In this work, we investigate the interaction of single amino acids with graphene and MoS₂ nanopores using density-functional theory (DFT), combined with dielectric response calculations and non-equilibrium Green’s function (NEGF) transport simulations. After identifying the most stable conformations of selected amino acids residing inside the nanopores, we calculate both the electronic transport and optical response of the nanopores in the absence and presence of these biomolecules. While electronic current-voltage characteristics reveal only modest amino-acid-dependent variations, the optical response, characterized by frequency-dependent dielectric functions and optical absorption spectra, exhibits distinct material-specific signatures. In particular, MoS₂ nanopores exhibit strong and broadband optical sensitivities, which are significantly larger than those of graphene and thus enable more distinct discrimination of single amino acids across multiple photon energies. Our simulations reveal an enhancement in the optical read-out of nanopores and an even stronger signals in the case of MoS₂ nanopores highlighting the possibility of a broadband optical detection for protein detection platforms and biosensors.

Keywords: 2D materials; Nanopore biosensing; Optical response; Quantum transport; Density-functional theory