Interaction between pentacene molecules and monolayer transition metal dichalcogenides

Black, Edward; Kratzer, Peter; Morbec, Juliana M.

Abstract

Using first-principles calculations based on density-functional theory, we investigated the adsorption of pentacene molecules on monolayer two-dimensional transition metal dichalcogenides (TMD). We considered the four most popular TMDs, namely, MoS2, MoSe2, WS2 and WSe2, and we examined the structural and electronic properties of pentacene/TMD systems. We discuss how monolayer pentacene interacts with the TMDs, and how this interaction affects the charge transfer and work function of the heterostructure. We also analyse the type of band alignment formed in the heterostructure and how it is affected by molecule–molecule and molecule–substrate interactions. Such analysis is valuable since pentacene/TMD heterostructures are considered to be promising for application in flexible, thin and lightweight photovoltaics and photodetectors.

Citation

Black, E., Kratzer, P., & Morbec, J. M. (2023). Interaction between pentacene molecules and monolayer transition metal dichalcogenides. Physical Chemistry Chemical Physics, 25(43), 29444-29450. https://doi.org/10.1039/d3cp01895d

• Journal Article Type: Article
• Acceptance Date: Aug 29, 2023
• Online Publication Date: Sep 6, 2023
• Publication Date: Sep 6, 2023
• Deposit Date: Sep 7, 2023
• Publicly Available Date: Sep 11, 2023
• Journal: Physical Chemistry Chemical Physics
• Print ISSN: 1463-9076
• Electronic ISSN: 1463-9084
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 25
• Issue: 43
• Pages: 29444-29450
• DOI: https://doi.org/10.1039/d3cp01895d
• Keywords: Physical and Theoretical Chemistry; General Physics and Astronomy