Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers

Zhang, Zilong; Zou, Lu‐Yi; Ren, Ai‐Min; Liu, Yingfang; Feng, Jing; Sun, Chia‐Chung

doi:10.1016/j.dyepig.2012.08.020

Cited by 108 publications

(41 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To further evaluate the performance of the electron injection for dye/TiO 2 compounds, the electron injection lifetime ( τ inj ) was calculated by the Newns–Anderson model for adsorbates on the surface, which is served as the criterion to judge whether electron injection is energetically efficient or not. The τ inj is inversely proportional to the electron injection efficiency Φ inj simulation, obtained from the energy shift of the adsorbate’s LUMO after the dye was adsorbed on the semiconductor, which is simulated by the following equations3435:…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design

Song

et al. 2017

Sci Rep

View full text Add to dashboard Cite

Three benzimidazole-based organic dyes, possessing the same triphenylamine donors and cyanoacrylic acid acceptors with the bithiophene π-bridges combined in different nuclear positions of benzimidazole, were investigated in the utility of dye-sensitizer solar cells. The structure, molecular orbital and energy, absorption spectra and some important parameters (such as light harvesting efficiency (LHE), electron injection driving force, the electron injection time, chemical reactivity parameters, vertical dipole moment as well as interaction models of dye-I2) were obtained according to Newns–Anderson model and DFT calculation. The process and strength of charge transfer and separation were visualized with charge different density and index of spatial extent (S, D and Δq). Current work paid attention to the new T-shaped dyes to reveal the relation between the structure and photoelectric performance. Furthermore, nine dyes (substitution of alkyl chains and π-bridges) have been designed and characterized to screen promising sensitizer candidates with excellent photo-electronic properties.

show abstract

Section: Resultsmentioning

confidence: 99%

“…The reorganization energy is the energy change which is caused by the change of the molecular configuration. Injection time of electron can be quantitative calculated from the Newns–Anderson model3435, which is discussed in Results to describe the difference of the objected system.…”

Section: Methodsmentioning

confidence: 99%

Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design

Song

et al. 2017

Sci Rep

View full text Add to dashboard Cite

show abstract

“…As noticed that, the larger f is, the higher light-harvesting efficiency will be. In addition, based on the Marcus electron transfer theory [22,23], the intramolecular reorganization energy (l total ) could also affect the kinetics of electron injection, which can be approximately described as [24]:…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study

Zhu

Liu

Geng

et al. 2015

Materials Chemistry and Physics

View full text Add to dashboard Cite

“…The vertical excitation, maximum absorption, and oscillator frequency were simulated using the Time-dependent density functional theory (TDSCF-DFT). The Intramolecular Charge Transfer (ICT) is analyzed using energy level pattern of HOMO and LUMO 14 . The density of states (DOS) of dye adsorption on TiO2 surface is analyzed using the GaussSum software.…”

Section: Methodsmentioning

confidence: 99%

"Combined Experimental and DFT/TDDFT Study of Berry Dye Chelated Tio2 for DSSC Applications"

2017

RJC

View full text Add to dashboard Cite

Berry dyes were investigated experimentally and theoretically empathize the importance of anchoring group (hydroxyl group) properties. Density functional theory (DFT) is adapted to study pelargonidin dye present in the natural berry shows good oscillator strength (f) and light harvesting efficiency (LHE). XRD and FESEM studies show the formation of titanium dioxide (TiO2) spherically shaped nanocrystallite. The berry dye and pelargonidin sensitized with TiO2were investigated by UV-Vis Spectra and FTIR results were compared with theoretical results. Intramolecular charge transfer (ICT) in the pelargonidin-TiO2system studied using DFT and TD-DFT methods.

show abstract

Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers

Cited by 108 publications

References 55 publications

Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design

Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design

Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study

"Combined Experimental and DFT/TDDFT Study of Berry Dye Chelated Tio2 for DSSC Applications"

Contact Info

Product

Resources

About