Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules
Jannis Krumland,
Caterina Cocchi
Abstract:Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a firstprinciples study based on hybrid density-functional theory including spin-orbit coupling, focusing on eight representative systems formed by two carbon-conjugated molecules-pyrene and perylenephysisorbed on the transition-metal dichalcogenide monolayers (TMDCs) MoS 2 , MoSe 2 , WS 2 , and WSe 2 . By means of band unfoldin… Show more
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