Effect of molecular rotation and concentration on the adsorption of pentacene molecules on two-dimensional monolayer transition metal dichalcogenides

Black, E; Morbec, J M

Abstract

Heterostructures composed of pentacene (PEN) molecules and transition metal dichalchogenides (TMDs) are promising materials for small, flexible and lightweight photovoltaic devices and various other optoelectronic applications. The effects of changing concentration and orientation of adsorbed PEN molecules on two-dimensional monolayer substrates of TMDs, namely MoS2, MoSe2, WS2 and WSe2, were investigated using first-principles calculations based on density functional theory. We examined the structural and electronic properties of the corresponding PEN/TMD heterostructures and compared these between differing PEN concentrations and the orientations of PEN with respect to the underlying substrate crystal structure. We analyze the band alignment of the heterostructures and demonstrate a concentration-dependent staggered-to-straddling (typeII-I) band gap transition in PEN/MoSe2.

Citation

Black, E., & Morbec, J. M. (2024). Effect of molecular rotation and concentration on the adsorption of pentacene molecules on two-dimensional monolayer transition metal dichalcogenides. Electronic Structure, 6(2), Article 025008. https://doi.org/10.1088/2516-1075/ad5945

• Journal Article Type: Article
• Acceptance Date: Jun 17, 2024
• Online Publication Date: Jun 27, 2024
• Publication Date: Jun 1, 2024
• Deposit Date: Jul 4, 2024
• Publicly Available Date: Jul 4, 2024
• Journal: Electronic Structure
• Electronic ISSN: 2516-1075
• Publisher: IOP Publishing
• Peer Reviewed: Peer Reviewed
• Volume: 6
• Issue: 2
• Article Number: 025008
• DOI: https://doi.org/10.1088/2516-1075/ad5945
• Keywords: 2D materials, organic/2D heterostructures, photovoltaics, vdW heterostructures
• Public URL: https://keele-repository.worktribe.com/output/859577