Bandgap Modulation in Zr-Based Metal-Organic Frameworks by Mixed-Linker Approach.

Inorganic Chemistry
Rushie Mae CedenoSareeya Bureekaew

Abstract

Metal-organic frameworks (MOFs) have been a promising material for many applications, e.g., photocatalysis, luminescence-based sensing, optoelectronics, and electrochemical devices, due to their tunable electronic properties through linker functionalization. In this work, we investigate the effect of mixed organic linkers on the bandgap modulation of polymorphic zirconium-based MOFs, UiO-66 and MIL-140A using density functional theory (DFT) calculations. We show that the electronic properties of both MOFs are in contrast to Vegard's law for semiconductors, that is, mixed-linker systems exhibit bandgaps not intermediate within the range of single-linker systems. Calculations of the total and partial density of states revealed the formation of mid-gap states in mixed-linker MOFs, causing the bandgap reduction. Interestingly, although both MOFs have similar composition, the effect is more significant in MIL-140A than in UiO-66. This is due to the presence of π-π stacking interactions in MIL-140A, which does not occur in UiO-66. The simulation results reveal a direct relationship between the strength of π-π interactions and the bandgap. This illustrates that distinct structural features, particularly the orientation of organic link...Continue Reading

References

Jul 15, 1996·Physical Review. B, Condensed Matter·S GoedeckerJ Hutter
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Feb 28, 2002·Journal of the American Chemical Society·Mark J Rashkin, Marcey L Waters
Mar 23, 2007·Organic & Biomolecular Chemistry·Scott L CockroftChristopher A Hunter
Sep 25, 2007·The Journal of Chemical Physics·Joost VandeVondele, Jürg Hutter
Oct 20, 2009·Physical Chemistry Chemical Physics : PCCP·Jung Hoon ChoiJeung Ku Kang
May 7, 2011·Chemistry : a European Journal·Andreas SchaatePeter Behrens
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Jun 26, 2012·Accounts of Chemical Research·Steven E Wheeler
Jul 31, 2012·Inorganic Chemistry·Chi-Kai LinDi-Jia Liu
Jul 12, 2013·Journal of the American Chemical Society·Christopher H HendonAron Walsh
Oct 2, 2014·Physical Chemistry Chemical Physics : PCCP·Terence MushoNianqiang Wu
Oct 9, 2014·Physical Chemistry Chemical Physics : PCCP·Mei-Yu Yeh, Hsin-Chieh Lin
Apr 22, 2016·Physical Chemistry Chemical Physics : PCCP·Alhassan Salman YasinTerence Musho
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Rundong Zhao, Rui-Qin Zhang
Feb 9, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·M LammertN Stock
May 4, 2017·Chemical Society Reviews·William P LustigSujit K Ghosh
May 29, 2018·Journal of the American Chemical Society·Xin-Ping WuDonald G Truhlar
Apr 11, 2020·Chemical Reviews·Lilia S XieMircea Dincă
Apr 21, 2020·Journal of the American Chemical Society·Jiangtao JiaMohamed Eddaoudi
Feb 18, 2021·Journal of the American Chemical Society·Da ZhuJianping Lei
Jun 8, 2021·Chemical Science·Kevin Carter-Fenk, John M Herbert

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