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Interaction between pentacene molecules and monolayer transition metal dichalcogenides

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

Authors

Edward Black

Peter Kratzer



Contributors

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

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