The electronic and charge transport properties of porphyrin and tetra-indole porphyrinoid single layer covalent organic frameworks (COFs) are investigated by means of density functional theory calculations. Ultrathin diacetylene-linked COFs based on oxidized tetra-indole cores are narrow gap 2D semiconductors, featuring a pronounced anisotropic electronic band structure due to the combination of dispersive and flat band characteristics, while registering high room temperature charge carrier mobilities. The capability of bandgap and charge carrier localization tuning via the careful selection of fourfold porphyrin and porphyrinoid cores and twofold articulated linkers is demonstrated, with the majority of systems exhibiting electronic gap values between 1.75 eV and 2.3 eV. Tetra-indoles are also capable of forming stable monolayers via non-articulated core fusing, resulting in 2D morphologies with extended π-conjugation and semi-metallic behavior.
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28 July 2020
Research Article|
July 22 2020
Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications Available to Purchase
Special Collection:
2D Materials
Orestis George Ziogos
;
Orestis George Ziogos
a)
Department of Physics and Astronomy, University College London
, Gower Street, London WC1E 6BT, United Kingdom
a)Author to whom correspondence should be addressed: [email protected]
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Itsaso Blanco
;
Itsaso Blanco
Department of Physics and Astronomy, University College London
, Gower Street, London WC1E 6BT, United Kingdom
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Jochen Blumberger
Jochen Blumberger
Department of Physics and Astronomy, University College London
, Gower Street, London WC1E 6BT, United Kingdom
Search for other works by this author on:
Orestis George Ziogos
a)
Department of Physics and Astronomy, University College London
, Gower Street, London WC1E 6BT, United Kingdom
Itsaso Blanco
Department of Physics and Astronomy, University College London
, Gower Street, London WC1E 6BT, United Kingdom
Jochen Blumberger
Department of Physics and Astronomy, University College London
, Gower Street, London WC1E 6BT, United Kingdom
a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the JCP Special Topic on 2D Materials.
J. Chem. Phys. 153, 044702 (2020)
Article history
Received:
April 07 2020
Accepted:
July 01 2020
Citation
Orestis George Ziogos, Itsaso Blanco, Jochen Blumberger; Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications. J. Chem. Phys. 28 July 2020; 153 (4): 044702. https://doi.org/10.1063/5.0010164
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