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Issue 37, 2020
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A simple molecular design for tunable two-dimensional imine covalent organic frameworks for optoelectronic applications

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Abstract

Two-dimensional covalent organic frameworks (2D-COFs) belong to a new class of molecular materials that have attracted huge attention in recent years due to their analogous nature to graphene. In this work, we present a systematic study of the electronic structure, carrier mobility and work function of imine based 2D-COFs. We identify these 2D-COFs as a new class of semiconducting materials with tunable electronic/optoelectronic properties and significant mobility. The results show that by rationally doping 2D-COFs at the molecular level, it is possible to control their structural and optoelectronic responses. Cohesive energy calculations revealed that all the studied 2D-COFs are thermodynamically stable. Also, the calculated binding energy of 2D-COFs on HOPG was found to be less than 1 eV, which indicates that the COFs do not interact strongly with HOPG, and it will not affect their electronic properties. Additionally, we have synthesized a 2,4,6-pyrimidinetriamine based 2D-COF and experimentally measured its band gap using scanning tunnelling spectroscopy. The experimentally measured band gap is found to be in good agreement with theoretical results.

Graphical abstract: A simple molecular design for tunable two-dimensional imine covalent organic frameworks for optoelectronic applications

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Supplementary files

Article information


Submitted
02 Jun 2020
Accepted
01 Sep 2020
First published
03 Sep 2020

Phys. Chem. Chem. Phys., 2020,22, 21360-21368
Article type
Paper

A simple molecular design for tunable two-dimensional imine covalent organic frameworks for optoelectronic applications

V. K. Yadav, S. H. Mir, V. Mishra, T. G. Gopakumar and J. K. Singh, Phys. Chem. Chem. Phys., 2020, 22, 21360
DOI: 10.1039/D0CP02961K

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