Ab Initio Modeling of Mixed-Dimensional Heterostructures: A Path Forward
Jannis Krumland,
Caterina Cocchi
Abstract:Understanding the electronic structure of mixed-dimensional heterostructures is essential for maximizing their application potential. However, accurately modeling such interfaces is challenging due to the complex interplay between the subsystems. We employ a computational framework integrating first-principles methods, including GW, density functional theory (DFT), and the polarizable continuum model, to elucidate the electronic structure of mixed-dimensional heterojunctions formed by free-base phthalocyanines… Show more
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