Opto-electronic excitations of 2D materials: Unraveling similarities through fingerprints(*)*

2D materials exhibit peculiar optoelectronic properties [1] that can be further tuned by stacking, functionalization, or creating interfaces [2-4]. Analysis based on many-body approaches provide us insight into their intriguing features. Making use of this information and the large data pool of the NOMAD Repository [5], we apply data-analytics tools to create a pool of fingerprints and find descriptors for particular properties. A novel approach, based on these fingerprints, will be demonstrated to unravel hidden similarities between materials.

[1] S. Haastrup et al., The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals, 2D Materials 5, 042002 (2018).
[2] K. W. Lau, C. Cocchi, and C. Draxl, Electronic and optical excitations of two-dimensional ZrS2 and HfS2 and their heterostructure, Phys. Rev. Materials 3, 074001 (2019).
[3] W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. Belkhir, and C. Draxl, Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride, Phys. Rev. B 97, 241114(R) (2018).
[4] W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. Belkhir, and C. Draxl, Enhanced Light-Matter Interaction in Graphene/h-BN van der Waals Heterostructures, J. Chem. Phys. Lett. 8, 1464 (2017).
[5] https://nomad-repository.eu

(*) Work performed in collaboration with Martin Kuban and Santiago Rigamonti