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 7 2019
Accepted
12 9 2019
First published
18 9 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

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