scholarly journals Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity

2020 ◽  
Author(s):  
Matthias Golomb ◽  
Joaquín Calbo ◽  
Jessica K. Bristow ◽  
Aron Walsh
Keyword(s):  
Charge Carrier ◽  
Carrier Mobility ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Building Blocks ◽  
Charge Carrier Mobility ◽  
Functional Theory ◽  
Paddle Wheel ◽  
Metal Organic ◽  
Crystal Orbitals

We report the electronic structure of two metal-organic frameworks (MOFs) with copper paddle wheel nodes connected by a N<sub>2</sub>(C<sub>2</sub>H<sub>4</sub>)<sub>3</sub> (DABCO) ligand with accessible nitrogen lone pairs. The coordination is predicted, from first-principles density functional theory, to enable electronic pathways that could facilitate charge carrier mobility. Calculated frontier crystal orbitals indicate extended electronic communication in DMOF-1, but not in MOF-649. This feature is confirmed by bandstructure calculations and effective masses of the valence band egde. We explain the origin of the frontier orbitals of both MOFs based on the energy and symmetry alignment of the underlying building blocks. The effects of doping on the bandstructure of MOF-649 are considered. Our findings highlight DMOF-1 as a potential semiconductor with 1D charge carrier mobility along the framework

Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity

2020 ◽  
Author(s):  
Matthias Golomb ◽  
Joaquín Calbo ◽  
Jessica K. Bristow ◽  
Aron Walsh
Keyword(s):  
Charge Carrier ◽  
Carrier Mobility ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Building Blocks ◽  
Charge Carrier Mobility ◽  
Functional Theory ◽  
Paddle Wheel ◽  
Metal Organic ◽  
Crystal Orbitals

We report the electronic structure of two metal-organic frameworks (MOFs) with copper paddle wheel nodes connected by a N<sub>2</sub>(C<sub>2</sub>H<sub>4</sub>)<sub>3</sub> (DABCO) ligand with accessible nitrogen lone pairs. The coordination is predicted, from first-principles density functional theory, to enable electronic pathways that could facilitate charge carrier mobility. Calculated frontier crystal orbitals indicate extended electronic communication in DMOF-1, but not in MOF-649. This feature is confirmed by bandstructure calculations and effective masses of the valence band egde. We explain the origin of the frontier orbitals of both MOFs based on the energy and symmetry alignment of the underlying building blocks. The effects of doping on the bandstructure of MOF-649 are considered. Our findings highlight DMOF-1 as a potential semiconductor with 1D charge carrier mobility along the framework

scholarly journals Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

2020 ◽  
Vol 30 (49) ◽  
pp. 2003792
Author(s):  
Maria Fumanal ◽  
Andres Ortega‐Guerrero ◽  
Kevin Maik Jablonka ◽  
Berend Smit ◽  
Ivano Tavernelli
Keyword(s):  
Charge Carrier ◽  
Charge Separation ◽  
Carrier Mobility ◽  
Metal Organic Frameworks ◽  
Charge Carrier Mobility ◽  
Metal Organic

scholarly journals Raman Spectroscopic Studies of Dinaphthothienothiophene (DNTT)

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 615 ◽  
Author(s):  
Bishwajeet Bhardwaj ◽  
Takeshi Sugiyama ◽  
Naoko Namba ◽  
Takayuki Umakoshi ◽  
Takafumi Uemura ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Carrier Mobility ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Charge Carrier Mobility ◽  
Spectroscopic Studies ◽  
Organic Field Effect Transistors ◽  
Functional Theory ◽  
Raman Spectroscopic ◽  
The Density Functional Theory

The application of dinaphthothienothiophene (DNTT) molecules, a novel organic semiconductor material, has recently increased due to its high charge carrier mobility and thermal stability. Since the structural properties of DNTT molecules, such as the molecular density distribution and molecular orientations, significantly affect their charge carrier mobility in organic field-effect transistors devices, investigating these properties would be important. Here, we report Raman spectroscopic studies on DNTT in a transistor device, which was further analyzed by the density functional theory. We also show a perspective of this technique for orientation analysis of DNTT molecules within a transistor device.

Theoretical investigations of charge carrier transport in organic semiconductors of naphthalene bisimides N-substituted with alkoxyphenyl groups

2015 ◽  
Vol 93 (7) ◽  
pp. 740-748 ◽  
Author(s):  
Jun Yin ◽  
Kadali Chaitanya ◽  
Xue-Hai Ju
Keyword(s):  
Density Functional Theory ◽  
Charge Carrier ◽  
Organic Semiconductors ◽  
Carrier Mobility ◽  
Density Functional ◽  
Reorganization Energy ◽  
Charge Carrier Mobility ◽  
Transport Processes ◽  
Functional Theory ◽  
Transfer Integral

Three novel alkoxyphenyl N-substituted naphthalene bisimide derivatives, N,N′-bis(4-n-butoxyphenyl)-1,8:4,5-naphthalenetetracarboxylic (NBI1), N,N′-bis(4-n-hexyloxyphenyl)-1,8:4,5-naphthalenetetracarboxylic (NBI2), and N,N′-bis(4-n-octyloxyphenyl)-1,8:4,5-naphthalenetetracarboxylic (NBI3) as potential organic semiconductors, have been investigated using density functional theory calculations coupled with the incoherent charge-hopping model at the molecular and crystal levels. The calculated results demonstrate that the low-lying and delocalized LUMOs and larger adiabatic electron affinities of these compounds are beneficial to their stability when acting as n-type organic semiconductors. The reorganization energy and transfer integral can significantly influence the charge carrier mobility. The compounds featured with the small reorganization energy and large transfer integral have relatively high charge mobilities. The electron coupling among the dominant hopping pathways indicates that the charge-transport processes happen in the parallel dimer of neighboring molecules with π–π interaction. The investigation of the angle dependence of charge carrier mobility showed that both NBI1 and NBI3 crystals exhibit remarkable anisotropic charge transporting behaviors. The calculated absorption spectra by the time-dependent density functional theory revealed that the strongest absorption peaks in the visible region are assigned to the π → π* transition and these peaks are regulated by the transitions of HOMO → LUMO. The calculated electron mobilities of NBI1, NBI2, and NBI3 are 0.0365, 0.0312, and 0.0801 cm2 V–1 s–1, respectively, indicating that these compounds are suitable for n-type organic semiconductors.

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

Ab initio calculation of electronic charge mobility in metal–organic frameworks

2015 ◽  
Vol 17 (39) ◽  
pp. 26160-26165 ◽  
Author(s):  
Terence Musho ◽  
Nianqiang Wu
Keyword(s):  
Carrier Mobility ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Dft Method ◽  
Charge Carrier Mobility ◽  
Electronic Charge ◽  
Relaxation Time Approximation ◽  
Metal Organic ◽  
Strong Control ◽  
Carrier Population

The electron mobility of a Zr-UiO-66 benzenedicarboxylate (BDC) metal-organic framework (MOF) with three functional designs was investigated using a DFT method in combination with a Boltzmann relaxation time approximation. The results provide evidence of strong control of the charge carrier mobility in functionalized MOFs through manipulation of the majority carrier population.

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