Wideband dye-sensitized solar cells employing a phosphine-coordinated ruthenium sensitizer

Kinoshita, Takumi; Dy, Joanne Ting; Uchida, Satoshi; Kubo, Takaya; Segawa, Hiroshi

doi:10.1038/nphoton.2013.136

Cited by 198 publications

(161 citation statements)

References 28 publications

Supporting

Mentioning

157

Contrasting

Order By: Relevance

“…1 Far from being a curiosity, ISC plays an important role in the deactivation process of organic molecules [2][3][4] and metal complexes 5 that are used in energyrelated devices. 6,7 Apart from grid-based exact quantum dynamics for low dimensional problems, 8 few nonadiabatic dynamics methods have been extended to include SOC effects and, therefore, to describe ISC. 9 As one example, the Multiconfiguration Time-Dependent Hartree (MCTDH) technique has been used to understand the role of intersystem crossing in benzene photophysics.…”

Section: Introductionmentioning

confidence: 99%

Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

Curchod

Rauer

Marquetand

et al. 2016

The Journal of Chemical Physics

104

103

View full text Add to dashboard Cite

A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene The Journal of Chemical Physics 146, 114101 (2017); 10.1063/1.4978289 THE JOURNAL OF CHEMICAL PHYSICS 144, 101102 (2016) Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes Full multiple spawning is a formally exact method to describe the excited-state dynamics of molecular systems beyond the Born-Oppenheimer approximation. However, it has been limited until now to the description of radiationless transitions taking place between electronic states with the same spin multiplicity. This Communication presents a generalization of the full and ab initio multiple spawning methods to both internal conversion (mediated by nonadiabatic coupling terms) and intersystem crossing events (triggered by spin-orbit coupling matrix elements) based on a spin-diabatic representation. The results of two numerical applications, a model system and the deactivation of thioformaldehyde, validate the presented formalism and its implementation. C 2016 AIP Publishing LLC. [http://dx

show abstract

Section: Introductionmentioning

confidence: 99%

Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

Curchod

Rauer

Marquetand

et al. 2016

The Journal of Chemical Physics

104

103

View full text Add to dashboard Cite

show abstract

“…In particular, one can cite ruthenium complexes which are largely investigated for their potential ability to be involved in different kinds of devices, such as sensors [1], solar cells [2][3][4], and even for biological systems [5]. Iridium complexes also have this strong ability to emit in large energetic range.…”

Section: Introductionmentioning

confidence: 99%

Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes

Vazart

Latouche

2015

Theor Chem Acc

View full text Add to dashboard Cite

“…In theory, the ground state structures of purpurin and alizarin were optimized with DFT [34,35] using B3LYP [36][37][38] functional at the 6-31G(d) basis set. Basing on the optimized ground state structures, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and energy gaps of the two dye molecules.…”

Section: Methodsmentioning

confidence: 99%

Optical and electrical properties of purpurin and alizarin complexone as sensitizers for dye-sensitized solar cells

Sun

et al. 2016

J Mater Sci: Mater Electron

View full text Add to dashboard Cite

The optical and electrical properties of two dyes purpurin (1,2,4-trihydroxy-9, 10-anthracenedione) and alizarin complexone (alizarin-3-methylimino-N,N-diacetic acid) as sensitizers for dye-sensitized solar cells were investigated by using UV-Vis spectrum, FT-IR spectrum, cyclic voltammetry and I-V (current-voltage) characteristics. In addition, electrochemical impedance spectroscopy was adopted to research the electrons transfer process between each interface of the dye-sensitized solar cell. For comparison with the experiments, the frontier molecular orbitals, vibration analysis, the total static first hyperpolarizability and driving force of electron injection were calculated by using density functional theory (DFT) with B3LYP, at 6-31G(d) basis set. Moreover, the transition properties were investigated by using time-dependent density functional theory (TD-DFT) with PBEPBE functional at 6-311?G(d,p) basis set in theory. The solvent effect and basis set effect were taken into consideration to investigate the excited state properties of the dyes. The results showed that alizarin complexone had a higher energy conversion efficiency of 0.27 % than that of purpurin (0.13 %), with higher open circuit voltage (V oc ) of 0.45 V, higher short circuit current density (I sc ) of 0.89 mA cm -2 and higher fill factor (ff) of 0.67, indicating that the photovoltaic characteristics of alizarin excelled that of purpurin.

show abstract

Wideband dye-sensitized solar cells employing a phosphine-coordinated ruthenium sensitizer

Cited by 198 publications

References 28 publications

Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes

Optical and electrical properties of purpurin and alizarin complexone as sensitizers for dye-sensitized solar cells

Contact Info

Product

Resources

About