5 papers
Predicting Crystal Structures and Ionic Conductivities in LiYClBr Halide Solid Electrolytes Using a Fine-Tuned Machine Learning Interatomic Potential
Jonas Böhm, Aurélie Champagne
Understanding ionic transport in halide solid electrolytes is essential for advancing next-generation solid-state batteries. This work demonstrates the effectiveness of fine-tuning…
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
Aurélie Champagne, Olugbenga Adeniran, Jonah B. Haber +3
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most…
The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
Francisca Sagredo, MarÃa Camarasa-Gómez, Francesco Ricci +3
Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tun…
Bright hybrid excitons in molecularly tunable bilayer crystals
Tomojit Chowdhury, Aurélie Champagne, Patrick Knüppel +8
Bilayer crystals, built by stacking crystalline monolayers, generate interlayer potentials that govern excitonic phenomena but are constrained by fixed covalent lattices and orient…
Molecular tuning of excitons in four-atom-thick hybrid bilayer crystals
Tomojit Chowdhury, Aurélie Champagne, Patrick Knüppel +6
Bilayer crystals, formed by stacking monolayers of two-dimensional (2D) crystals, create interlayer potentials that govern excitonic phenomena but are constrained by their fixed co…