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The realization of the potential of hybrid inorganic organic systems requires an understanding of the coupling between the constituents: its nature and its strength. The observation of hybrid optical transitions in the monolayer WS2/terrylene hybrid is reported. The first‐principle calculations, linear optical, and transient absorption spectroscopy are employed to investigate the optical spectrum...
First‐principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas‐phase molecules. Taking as a prototypical example anthracene (ANT) physisorbed on monolayer MoS2, the ability of different ab initio schemes to describe the electronic...
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