Issue 25, 2019, Issue in Progress
From the journal:

RSC Advances

Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation†

Gemechis D. Degaga, ORCID logo *a   Ravindra Pandey, ORCID logo *a   Chansi Guptab  and  Lalit Bharadwajb  

* Corresponding authors

a Department of Physics, Michigan Technological University, 1400 Townsend Drive, Houghton, MI 49931, USA
E-mail: gdegaga@mtu.edu, pandey@mtu.edu

b Amity Institute of Nanotechnology, Amity University, Noida, UP-201303, India

Abstract

Metal–organic frameworks (MOFs) are porous materials of recent interest due to their promising properties for technological applications. In this paper, the structure–property relationships of pristine and functionalized Zn-BTC (Zn3(BTC)2) MOFs are investigated. The results based on density functional theory (DFT) find that MOFs with coordinatively saturated secondary building units (SBU) are metallic, and MOFs with coordinatively unsaturated SBU are semi-conducting. The ligand functionalization with electron acceptor (cyano-) and electron donor (amino-) groups appears to tailor the electronic properties of Zn-BTC MOFs; amino-functionalization led to a significant upward shift of the band-edges whereas cyano-functionalization yields shifting of band-edges in the opposite direction, which led to a narrowing of the band gap. Modifying the electronic properties through such ligand functionalization design principles can be useful in engineering MOFs for gas sensing and device applications.

Graphical abstract: Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/C9RA00687G
Article type
Paper
Submitted
25 Jan 2019
Accepted
11 Apr 2019
First published
07 May 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 14260-14267

Permissions

Request permissions

Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation

G. D. Degaga, R. Pandey, C. Gupta and L. Bharadwaj, RSC Adv., 2019, 9, 14260 DOI: 10.1039/C9RA00687G

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