Efficient electronic coupling and heterogeneous charge transport of zero-dimensional Cs4PbBr6 perovskite emitters

2020 ◽  
Vol 8 (45) ◽  
pp. 23803-23811
Author(s):  
Rugeng Liu ◽  
Chun Hong Mak ◽  
Xu Han ◽  
Yunqi Tang ◽  
Guohua Jia ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Electrogenerated Chemiluminescence ◽  
Electronic Coupling

Zero-dimensional Cs4PbBr6 perovskite emitters exhibit efficient electrogenerated chemiluminescence by virtue of stronger electronic coupling and effective heterogeneous charge transfer.

scholarly journals Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

2019 ◽  
Author(s):  
Andrés Pérez-Guardiola ◽  
Juan-Carlos Sancho-Garcia ◽  
Luca Muccioli ◽  
Angel Jose Perez Jimenez
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Force Field ◽  
Charge Transport ◽  
Single Molecule ◽  
Electronic Coupling ◽  
Structural Pattern ◽  
Monomolecular Layers ◽  
Dynamics Simulations ◽  
Self Aggregation

<pre>We theoretically investigate, by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field, the nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self-aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge-transfer phenomena which could take place in these highly organized monomolecular layers.</pre>

scholarly journals Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

2018 ◽  
Author(s):  
Andrés Pérez-Guardiola ◽  
Juan-Carlos Sancho-Garcia ◽  
Luca Muccioli
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Force Field ◽  
Charge Transport ◽  
Single Molecule ◽  
Electronic Coupling ◽  
Structural Pattern ◽  
Monomolecular Layers ◽  
Dynamics Simulations ◽  
Self Aggregation

<pre>We theoretically investigate, by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field, the nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self-aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge-transfer phenomena which could take place in these highly organized monomolecular layers.</pre>

scholarly journals Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

2019 ◽  
Author(s):  
Andrés Pérez-Guardiola ◽  
Juan-Carlos Sancho-Garcia ◽  
Luca Muccioli ◽  
Angel Jose Perez Jimenez
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Force Field ◽  
Charge Transport ◽  
Single Molecule ◽  
Electronic Coupling ◽  
Structural Pattern ◽  
Monomolecular Layers ◽  
Dynamics Simulations ◽  
Self Aggregation

<pre>We theoretically investigate, by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field, the nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self-aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge-transfer phenomena which could take place in these highly organized monomolecular layers.</pre>

scholarly journals Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

2018 ◽  
Author(s):  
Andrés Pérez-Guardiola ◽  
Juan-Carlos Sancho-Garcia ◽  
Luca Muccioli ◽  
Angel Jose Perez Jimenez
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Force Field ◽  
Charge Transport ◽  
Single Molecule ◽  
Electronic Coupling ◽  
Structural Pattern ◽  
Monomolecular Layers ◽  
Dynamics Simulations ◽  
Self Aggregation

<pre>We theoretically investigate, by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field, the nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self-aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge-transfer phenomena which could take place in these highly organized monomolecular layers.</pre>

Ruthenium-Amine Electronic Coupling Bridged through Phen-1,3-diyl Versus Phen-1,4-diyl: Reverse of the Charge Transfer Direction

2013 ◽  
Vol 32 (16) ◽  
pp. 4564-4570 ◽  
Author(s):  
Jian-Hong Tang ◽  
Si-Hai Wu ◽  
Jiang-Yang Shao ◽  
Hai-Jing Nie ◽  
Yu-Wu Zhong
Keyword(s):  
Charge Transfer ◽  
Electronic Coupling ◽  
Transfer Direction

scholarly journals Layer-resolved many-electron interactions in delafossite PdCoO2 from standing-wave photoemission spectroscopy

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Qiyang Lu ◽  
Henrique Martins ◽  
Juhan Matthias Kahk ◽  
Gaurab Rimal ◽  
Seongshik Oh ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Standing Wave ◽  
Three Dimensional ◽  
Photoemission Spectroscopy ◽  
Electronic Coupling ◽  
Many Body ◽  
X Ray ◽  
Charge Transfer Excitons ◽  
Many Body Interactions ◽  
Electron Interactions

AbstractWhen a three-dimensional material is constructed by stacking different two-dimensional layers into an ordered structure, new and unique physical properties can emerge. An example is the delafossite PdCoO2, which consists of alternating layers of metallic Pd and Mott-insulating CoO2 sheets. To understand the nature of the electronic coupling between the layers that gives rise to the unique properties of PdCoO2, we revealed its layer-resolved electronic structure combining standing-wave X-ray photoemission spectroscopy and ab initio many-body calculations. Experimentally, we have decomposed the measured VB spectrum into contributions from Pd and CoO2 layers. Computationally, we find that many-body interactions in Pd and CoO2 layers are highly different. Holes in the CoO2 layer interact strongly with charge-transfer excitons in the same layer, whereas holes in the Pd layer couple to plasmons in the Pd layer. Interestingly, we find that holes in states hybridized across both layers couple to both types of excitations (charge-transfer excitons or plasmons), with the intensity of photoemission satellites being proportional to the projection of the state onto a given layer. This establishes satellites as a sensitive probe for inter-layer hybridization. These findings pave the way towards a better understanding of complex many-electron interactions in layered quantum materials.

Growth direction dependent separate-channel charge transport in organic weak charge-transfer co-crystal of anthracene-DTTCNQ

2022 ◽  
Author(s):  
Hui Jiang ◽  
Jun Ye ◽  
Peng Hu ◽  
Shengli Zhu ◽  
Yanqin Liang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Electronic Properties ◽  
Single Crystals ◽  
Organic Semiconductors ◽  
Crystal Engineering ◽  
Molecular Crystal ◽  
Growth Direction ◽  
Weak Charge ◽  
Separate Channel

Co-crystallization is an efficient way of molecular crystal engineering to tune the electronic properties of organic semiconductors. In this work, we synthesized anthracene-4,8-bis(dicyanomethylene)4,8-dihydrobenzo[1,2-b:4,5-b’]-dithiophene (DTTCNQ) single crystals as a template to...

scholarly journals Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

Conformational Flexibility Determines Electronic Coupling and Charge Transfer Character in Single Propeller-Shaped Perylene Diimide Tetramer Arrays

2018 ◽  
Vol 122 (41) ◽  
pp. 23261-23270 ◽  
Author(s):  
David J. Walwark ◽  
Benjamin D. Datko ◽  
Qinghe Wu ◽  
Andriy Neshchadin ◽  
Margaret L. Berrens ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Conformational Flexibility ◽  
Perylene Diimide ◽  
Electronic Coupling
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