Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules

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 first-principles study based on density-functional theory including spin–orbit coupling, focusing eight representative systems formed by two carbon-conjugated molecules—pyrene and perylene—physisorbed transition-metal dichalcogenide monolayers (TMDCs) MoS 2 , MoSe WS WSe . By means band unfolding techniques, analyze structures considered materials, identifying contributions individual constituents as well signatures their hybridization. Based symmetry energetic arguments, derive general conditions for hybridization between conjugated molecules underlying TMDCs even when former do not lie planar latter, thus providing key to predict how mutual arrangement affect interactions.