Issue 50, 2019

Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study

Abstract

In this work, we first investigate the localized electronic states in the band structures of three single-layer COFs based on typical building units of COFs chemistry. Our results confirm that the polar nature of strong bonds in these building units is a hindrance to a fully delocalized structure and disfavors the band-like mechanism of transport. We then show that a rational design of the building units can lead to dispersive band states in the electronic structure and results in conducting single-layer COFs. We demonstrate this strategy by investigating the charge carrier transport in a series of single-layer Ni-phthalocyanine (NiPc) covalent organic frameworks (COFs), namely, NiPc-P, NiPc-2P, and NiPc-3P. Three proposed COFs exhibit semiconducting band gaps ranging from 0.55 to 0.91 eV. Their room-temperature intrinsic mobility is predicted to be in range of 200–600 cm2 V−1 s−1 and 20 000–60 000 cm2 V−1 s−1 for electrons and holes, respectively, which are comparable to those of phosphorene and higher than those of the trigonal prismatic molybdenum disulfide. NiPc are dynamically and mechanically stable and can be synthesized via the co-evaporation between Ni and corresponding tetracyano linkers. Importantly, we demonstrate that the properties of the single-layer COFs can be tuned by engineering the organic building blocks. Our theoretical study not only provides insight into the design principles for semiconducting single-layer COFs but also highlights the significance of reticular chemistry in the development of a new generation of two-dimensional materials for optoelectronic applications.

Graphical abstract: Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study

Supplementary files

Article information

Article type
Paper
Submitted
08 jul 2019
Accepted
12 sep 2019
First published
18 sep 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 29440-29447

Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study

H. Q. Pham, D. Q. Le, N. Pham-Tran, Y. Kawazoe and D. Nguyen-Manh, RSC Adv., 2019, 9, 29440 DOI: 10.1039/C9RA05159G

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements