scholarly journals Identifying the acceptor state in NiO hole collection layers: direct observation of exciton dissociation and interfacial hole transfer across a Fe2O3/NiO heterojunction

2018 ◽  
Vol 20 (38) ◽  
pp. 24545-24552 ◽  
Author(s):  
Somnath Biswas ◽  
Jakub Husek ◽  
Stephen Londo ◽  
Elizabeth A. Fugate ◽  
L. Robert Baker
Keyword(s):  
Charge Transfer ◽  
Direct Observation ◽  
Transfer Mechanism ◽  
Acceptor State ◽  
Exciton Dissociation ◽  
Hole Transfer ◽  
Interfacial Charge Transfer ◽  
Charge Transfer Mechanism ◽  
Interfacial Charge

Ultrafast XUV reflection–absorption identifies interfacial charge transfer mechanism and the hole acceptor state in a Fe2O3/NiO model heterojunction

Interfacial charge transfer events of BODIPY molecules: single molecule spectroelectrochemistry and substrate effects

2014 ◽  
Vol 16 (42) ◽  
pp. 23150-23156 ◽  
Author(s):  
Jia Liu ◽  
Caleb M. Hill ◽  
Shanlin Pan ◽  
Haiying Liu
Keyword(s):  
Charge Transfer ◽  
Single Molecule ◽  
Single Molecules ◽  
Transfer Mechanism ◽  
Substrate Effects ◽  
Interfacial Charge Transfer ◽  
Charge Transfer Mechanism ◽  
Nanostructured Substrates ◽  
Interfacial Charge

BODIPY dye single molecules on nanostructured substrates are studied with a single molecule spectroelectrochemistry technique to reveal the heterogeneous charge transfer mechanism.

scholarly journals Effects of co-adsorption on interfacial charge transfer in a quantum dot@dye composite

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Peng Cui ◽  
Yuan Xue
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Quantum Dot ◽  
Charge Separation ◽  
Density Functional ◽  
Co Adsorption ◽  
Hole Transfer ◽  
Interfacial Charge Transfer ◽  
Efficient Charge ◽  
Interfacial Charge

AbstractThe sensitive electronic environment at the quantum dot (QD)–dye interface becomes a roadblock to enhancing the energy conversion efficiency of dye-functionalized quantum dots (QDs). Energy alignments and electronic couplings are the critical factors governing the directions and rates of different charge transfer pathways at the interface, which are tunable by changing the specific linkage groups that connect a dye to the QD surface. The variation of specific anchors changes the binding configurations of a dye on the QD surface. In addition, the presence of a co-adsorbent changes the dipole–dipole and electronic interactions between a QD and a dye, resulting in different electronic environments at the interface. In the present work, we performed density functional theory (DFT)-based calculations to study the different binding configurations of N719 dye on the surface of a Cd33Se33 QD with a co-adsorbent D131 dye. The results revealed that the electronic couplings for electron transfer were greater than for hole transfer when the structure involved isocyanate groups as anchors. Such strong electronic couplings significantly stabilize the occupied states of the dye, pushing them deep inside the valence band of the QD and making hole transfer in these structures thermodynamically unfavourable. When carboxylates were involved as anchors, the electronic couplings for hole transfer were comparable to electron transfer, implying efficient charge separation at the QD–dye interface and reduced electron–hole recombination within the QD. We also found that the electronic couplings for electron transfer were larger than those for back electron transfer, suggesting efficient charge separation in photoexcited QDs. Overall, the current computational study reveals some fundamental aspects of the relationship between the interfacial charge transfer for QD@dye composites and their morphologies which benefit the design of QD-based nanomaterials for photovoltaic applications.

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