Theoretical analysis of the absorption spectrum, electronic structure, excitation, and intramolecular electron transfer of D–A′–π–A porphyrin dyes for dye-sensitized solar cells

2020 ◽  
Vol 22 (26) ◽  
pp. 14846-14856
Author(s):  
Zhijie Xu ◽  
Shaolei Gao ◽  
Xiaoqing Lu ◽  
Yuanyuan Li ◽  
Yameng Li ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Dye Sensitized Solar Cells ◽  
Intramolecular Electron Transfer ◽  
Dye Sensitized ◽  
Photoelectric Performance ◽  
Td Dft ◽  
Sensitized Solar Cells ◽  
Shed Light

A serious of porphyrin dyes with D–A′–π–A structure were designed. DFT and TD-DFT calculations were performed to shed light on how the type and position of auxiliary acceptors influence the photoelectric performance of the dyes.

Effect of the functionalized π-bridge on porphyrin sensitizers for dye-sensitized solar cells: an in-depth analysis of electronic structure, spectrum, excitation, and intramolecular electron transfer

2015 ◽  
Vol 3 (39) ◽  
pp. 10129-10139 ◽  
Author(s):  
Xiaoqing Lu ◽  
Yang Shao ◽  
Shuxian Wei ◽  
Zigang Zhao ◽  
Ke Li ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Dye Sensitized Solar Cells ◽  
Intramolecular Electron Transfer ◽  
Dye Sensitized ◽  
Depth Analysis ◽  
Spectrum Excitation ◽  
Structural And Optoelectronic Properties ◽  
Sensitized Solar Cells ◽  
Structure Spectrum

The effects of π-bridge on the structural and optoelectronic properties of porphyrin sensitizers were systematically elucidated.

scholarly journals Theoretical Analysis on Heteroleptic Cu(I)-Based Complexes for Dye-Sensitized Solar Cells: Effect of Anchors on Electronic Structure, Spectrum, Excitation, and Intramolecular and Interfacial Electron Transfer

Molecules ◽  
2020 ◽  
Vol 25 (16) ◽  
pp. 3681
Author(s):  
Zhijie Xu ◽  
Xiaoqing Lu ◽  
Yuanyuan Li ◽  
Shuxian Wei
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Dye Sensitized Solar Cells ◽  
Orbital Energy ◽  
Interfacial Electron Transfer ◽  
Dye Sensitized ◽  
Cyanoacrylic Acid ◽  
Sensitized Solar Cells

Two groups of heteroleptic Cu(I)-based dyes were designed and theoretically investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. Different anchors were integrated into the dye skeleton to shed light on how the type of anchor influenced the electronic structure, absorption spectrum, electron excitation, and intramolecular and interfacial electron transfer of dyes. The results indicated that, compared with other dyes, the dyes with cyanoacrylic acid and nitric acid exhibited more appropriate electron distributions in frontier molecular orbitals (FMOs), lower HOMO (the highest occupied molecular orbital) –LUMO (the lowest unoccupied molecular orbital) energy gaps, broader absorption spectral ranges as well as improved spectral characteristics in the near-infrared region and better intramolecular electron transfer (IET) characteristics with more electrons transferred to longer distances, but smaller orbital overlap. Among all the studied Cu(I)-based dyes, B1 and P1 (with cyanoacrylic acid anchoring group) exhibited the best interface electronic structure parameters with a relatively short electron injection time (τinj) and large dipole moment (μnormal), which would have a positive effect on the open-circuit photovoltage (Voc) and short-circuit current density (Jsc), resulting in high power conversion efficiency (PCE) of dye-sensitized solar cells (DSSCs). Our findings are expected to provide a new insight into the designing and screening of high-performance dyes for DSSCs.

Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters

2010 ◽  
Vol 6 (9) ◽  
pp. 2856-2865 ◽  
Author(s):  
Rocío Sánchez-de-Armas ◽  
Jaime Oviedo López ◽  
Miguel A. San-Miguel ◽  
Javier Fdez. Sanz ◽  
Pablo Ordejón ◽  
...  
Keyword(s):  
Absorption Spectrum ◽  
Solar Cells ◽  
Electronic Absorption Spectrum ◽  
Real Time ◽  
Electronic Absorption ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Td Dft ◽  
Dft Simulations ◽  
Sensitized Solar Cells

scholarly journals Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Zinc Phthalocyanine ◽  
Dye Sensitized ◽  
Td Dft ◽  
Quantum Chemical Approach ◽  
Sensitized Solar Cells

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

Polyoxometalate supported complexes as effective electron-transfer mediators in dye-sensitized solar cells

2014 ◽  
Vol 43 (4) ◽  
pp. 1493-1497 ◽  
Author(s):  
Chun-Chen Yuan ◽  
Shi-Ming Wang ◽  
Wei-Lin Chen ◽  
Lin Liu ◽  
Chao Qin ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Solar Cells ◽  
Dye Sensitized Solar Cells ◽  
Effective Electron ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Electron transfer kinetics in water splitting dye-sensitized solar cells based on core–shell oxide electrodes

2012 ◽  
Vol 155 ◽  
pp. 165-176 ◽  
Author(s):  
Seung-Hyun Anna Lee ◽  
Yixin Zhao ◽  
Emil A. Hernandez-Pagan ◽  
Landy Blasdel ◽  
W. Justin Youngblood ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Solar Cells ◽  
Water Splitting ◽  
Dye Sensitized Solar Cells ◽  
Core Shell ◽  
Electron Transfer Kinetics ◽  
Dye Sensitized ◽  
Oxide Electrodes ◽  
Sensitized Solar Cells

A polymer and graphene layer to increase dye regeneration and suppress back electron transfer in dye sensitized solar cells

2017 ◽  
Vol 53 (49) ◽  
pp. 6629-6632 ◽  
Author(s):  
Vediappan Sudhakar ◽  
Arulraj Arulkashmir ◽  
Kothandam Krishnamoorthy
Keyword(s):  
Electron Transfer ◽  
Solar Cells ◽  
Graphene Layer ◽  
Dye Sensitized Solar Cells ◽  
Blocking Layer ◽  
Dye Sensitized ◽  
Back Electron Transfer ◽  
Dye Regeneration ◽  
Sensitized Solar Cells

A polymer–graphene blocking layer decreases back electron transfer and increases dye regeneration that improved the DSSC efficiency to 10.4%.

Biological Construction of Single-Walled Carbon Nanotube Electron Transfer Pathways in Dye-Sensitized Solar Cells

ChemSusChem ◽  
2014 ◽  
Vol 7 (10) ◽  
pp. 2805-2810 ◽  
Author(s):  
Ippei Inoue ◽  
Kiyoshi Watanabe ◽  
Hirofumi Yamauchi ◽  
Yasuaki Ishikawa ◽  
Hisashi Yasueda ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Solar Cells ◽  
Carbon Nanotube ◽  
Dye Sensitized Solar Cells ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Dye Sensitized ◽  
Electron Transfer Pathways ◽  
Sensitized Solar Cells
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