Heteroleptic Cu(I) complexes integrating functionalized chromophores for dye-sensitized solar cells: An in-depth analysis of electronic structure, spectrum, excitation, and intramolecular electron transfer

Wei, Shuxian; Shao, Yang; Shi, Xiaofan; Lu, Xiaoqing; Li, Ké; Zhongliang, Zhao; Guo, Chen; Zhu, Houyu; Guo, Wenyue

doi:10.1016/j.orgel.2015.12.004

Cited by 19 publications

(15 citation statements)

References 66 publications

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“…In recent years, our group was devoted to the molecular design and related theoretical research of Cu(I)-based complexes for DSSCs [ 16 , 17 , 18 , 19 ], and a series of heteroleptic Cu(I)-based complexes with functionalized chromophores, ligands, and acceptors were investigated by the density functional theory (DFT)/time-dependent DFT (TD-DFT) approach. Furthermore, some meaningful conclusions about the internal mechanism of the effects of functional groups on the optoelectronic properties of Cu(I)-based dyes have been obtained.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2020

Molecules

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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.

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Section: Introductionmentioning

confidence: 99%

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

et al. 2020

Molecules

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“…) [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. Illuminating light equal to semiconductor band gap make produce electron and hole in them.…”

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confidence: 99%

Manufacturing Process of Solar Cells Using Cadmium Oxide (CdO) and Rhodium (III) Oxide (Rh2O3) Nanoparticles

Heidari¹

2016

J Biotechnol Biomater

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“…Figure 2 also shows that the alterations in the HOMO levels rather than the LUMO levels are the main reason that caused these differences in the ΔH−L values. However, the ΔH−L value of copper(I) complexes studied by Wei et al is in the range of 2.96−3.06 eV 5 . This finding indicates that the introduction of functionalized ancillary ligands into copper(I) complexes exerts a certain effect on their HOMO levels.…”

Section: Resultsmentioning

confidence: 93%

“…This result indicates that all copper(I) complexes have distorted trigonal pyramidal geometries, which is consistent with previous reports. 5,6,46 The differences in τ 4 values are mainly due to the alterations in the intramolecular interactions between different ancillary ligands.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Investigation on Copper(I) Complexes Featuring a Phosphonic Acid Anchor with Asymmetric Ligands for DSSC

Zhang

Wei

Zhou

et al. 2020

ACS Appl. Electron. Mater.

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A series of heteroleptic copper(I) complexes featuring a phosphonic acid anchor with asymmetric ligands has been studied using density functional theory (DFT) and time-dependent DFT (TD-DFT). Results showed that the absorption spectra of all copper(I) complexes covered the visible light region with typical metal-to-ligand charge transfer characteristics. The modification of functionalized asymmetric ligands by introducing phenyl, anisole, N,N-diethyl-4-vinylaniline, and bromobenzene groups can reduce the energy gap (ΔH–L), form an effective charge-separated state, and lead to red-shifted absorption within the 350–650 nm range compared to the reference complex. The copper(I) complexes with functionalized N,N-diethyl-4-vinylaniline ligands displayed the smallest ΔH–L and highest light-harvesting efficiency (LHE), exhibiting excellent light-harvesting capabilities. The introduction of isoquinoline ligands increased the excited singlet state lifetimes, the number of transferred electrons, and electron transfer distances. The electron injection time and driving force revealed efficient interfacial electron injection and regeneration of oxidized dyes. The photoelectronic properties of copper(I) complexes featuring a pyridine ring with asymmetric ancillary ligands were superior to those of the reference complex. These copper(I) complexes exhibited desirable electronic and spectral characteristics for future DSSC applications.

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Heteroleptic Cu(I) complexes integrating functionalized chromophores for dye-sensitized solar cells: An in-depth analysis of electronic structure, spectrum, excitation, and intramolecular electron transfer

Cited by 19 publications

References 66 publications

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

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

Manufacturing Process of Solar Cells Using Cadmium Oxide (CdO) and Rhodium (III) Oxide (Rh2O3) Nanoparticles

Theoretical Investigation on Copper(I) Complexes Featuring a Phosphonic Acid Anchor with Asymmetric Ligands for DSSC

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