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  Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory

Janke, S. M., Rossi, M., Levchenko, S. V., Kokott, S., Scheffler, M., & Blum, V. (2020). Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory. Electronic Structure, 2(3): 035002. doi:10.1088/2516-1075/ab9bb5.

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https://dx.doi.org/10.1088/2516-1075/ab9bb5 (Publisher version)
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 Creators:
Janke, S. M.1, 2, Author
Rossi, M.2, 3, Author           
Levchenko, S. V.2, 4, Author
Kokott, S.2, Author
Scheffler, M.2, Author
Blum, V.1, 5, Author
Affiliations:
1Department of Mechanical Engineering and Materials Science, Duke University, ou_persistent22              
2Fritz Haber Institute of the Max Planck Society, ou_persistent22              
3Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3185035              
4Skolkovo Institute of Science and Technology, ou_persistent22              
5Department of Chemistry, Duke University, ou_persistent22              

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 Abstract: The electronic properties of hybrid organic–inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components. In the present work, we address this energy level alignment from first principles theory for two paradigmatic organic–inorganic semiconductor interfaces, the singlet fission materials tetracene and pentacene on H/Si(111), using all-electron density functional theory calculations with a hybrid exchange–correlation functional. For isolated tetracene on H/Si(111), a type I-like heterojunction (lowest-energy electron and hole states on Si) is found. For isolated pentacene, the molecular and semiconductor valence band edges are degenerate. For monolayer films, we show how to construct supercell geometries with up to 1192 atoms, which minimize the strain between the inorganic surface and an organic monolayer film. Based on these models, we predict the formation of type II heterojunctions (electron states on Si, hole-like states on the organic species) for both acenes, indicating that charge separation at the interface between the organic and inorganic components is favored. The paper discusses the steps needed to find appropriate low-energy interface geometries for weakly bonded organic molecules and films on inorganic substrates from first principles, a necessary prerequisite for any computational level alignment prediction.

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Language(s): eng - English
 Dates: 2020-05-262020-04-022020-06-112020-08-03
 Publication Status: Published online
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 Rev. Type: Peer
 Identifiers: DOI: 10.1088/2516-1075/ab9bb5
arXiv: 2004.02617
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Title: Electronic Structure
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 2 (3) Sequence Number: 035002 Start / End Page: - Identifier: ISSN: 2516-1075
CoNE: https://pure.mpg.de/cone/journals/resource/2516-1075