DFT/TD-DFT Studies on the Lawsone (Henna) as a Photosensitizer for Dye-Sensitized Solar Cells

2015 ◽  
Vol 789-790 ◽  
pp. 56-60 ◽  
Author(s):  
May Win Han ◽  
Piyasiri Ekanayake ◽  
Lim Chee Ming ◽  
Voo Nyuk Yoong
Keyword(s):  
Optical Properties ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Td Dft ◽  
Sensitized Solar Cells

In this study, the parameters of the photo-electrochemical properties, such as the ground state geometries, excitation energy, electronic structures, optical properties and electronics transition of lawsone were investigated by using density functional theory ( DFT ) and time dependent - DFT with B3LYP/6-31G( d) method. The solvent effect was considered in the DFT calculations and compared with the value of vacuum. From the analyses of electronic and optical properties, it is found that the lawsone satisfy the condition for good conversion efficiency as DSSCs device.

Theoretical screening of promising donor and π-linker groups for POM-based Zn–porphyrin dyes in dye-sensitized solar cells

2019 ◽  
Vol 21 (7) ◽  
pp. 3822-3831 ◽  
Author(s):  
Yu Gao ◽  
Wei Guan ◽  
Likai Yan ◽  
Yanhong Xu
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Dft Calculations ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Td Dft ◽  
Sensitized Solar Cells

A series of Zn–porphyrin dyes with different donor and π-linker groups based on the dye SM315 were systematically investigated to screen highly efficient candidates based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.

How do transition-metal-substituted POMs modify the photoanode of dye-sensitized solar cells? A DFT study

2019 ◽  
Vol 6 (4) ◽  
pp. 969-974 ◽  
Author(s):  
Yu Gao ◽  
Li-Kai Yan ◽  
Wei Guan ◽  
Zhong-Min Su
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Dft Methods ◽  
Functional Theory ◽  
Dye Sensitized ◽  
The Density Functional Theory ◽  
Td Dft ◽  
Sensitized Solar Cells

Herein, the electronic structures and absorption spectra of a series of transition-metal-substituted polyoxometalates (TMSPs) were systematically investigated to screen promising candidates for the POM/TiO2 nanocomposite film used in DSSCs using the density functional theory (DFT) and time-dependent DFT (TD-DFT) methods.

scholarly journals Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19804-19810 ◽  
Author(s):  
Xingyi Jin ◽  
Dongyuan Li ◽  
Libo Sun ◽  
Cheng-Long Wang ◽  
Fu-Quan Bai
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Theoretical Design ◽  
Sensitized Solar Cells ◽  
Dependent Density

Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, three porphyrin dyes with different acceptors, such as carboxylic acid, cyanoacrylic acid, and 2-cyano-N-hydroxyacrylamide, have been designed.

scholarly journals A Theoretical Investigation of Decorated Novel Triazoles as DSSCs in PV Devices

2021 ◽  
Author(s):  
Louis-Charl Cloete Coetzee ◽  
Adedapo Adeyinka ◽  
Nomampondo Magwa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Fluorescence Emission ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Td Dft ◽  
Photovoltaic Applications ◽  
Sensitized Solar Cells

Abstract Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for Photovoltaic properties using density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations for the use of dye sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φf) and charge collection (ηc) efficiencies of these compounds as dyes were obtained and used to determine each dye’s incident conversion efficiency (IPCE). Furthermore, these parameters were also employed to assess the dye’s potential for photovoltaic technology. However, this technique is more suitable to predict the suitability of the dye for photovoltaic applications, and cannot measure the efficiency of DSSCs

POM-based dyes featuring rigidified bithiophene π linkers: potential high-efficiency dyes for dye-sensitized solar cells

2020 ◽  
Vol 44 (21) ◽  
pp. 8996-9003
Author(s):  
Yu Gao ◽  
Wei Guan ◽  
Li-Kai Yan ◽  
Yan-Hong Xu
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
High Efficiency ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Acceptor Group ◽  
Td Dft ◽  
C And N ◽  
Sensitized Solar Cells

A series of POM-based dyes with a triphenylamine electron donor group, cyanoacrylic acid electron acceptor group and different π linkers of thiophene derivatives were systematically investigated to analyze the influence of a rigidified bithiophene with fastening atoms (C and N) on the performance of dye-sensitized solar cells (DSSCs) based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.

scholarly journals Efficiency enhancement of black dye-sensitized solar cells by newly synthesized D–π–A coadsorbents: a theoretical study

2014 ◽  
Vol 16 (20) ◽  
pp. 9499-9508 ◽  
Author(s):  
Yavar T. Azar ◽  
Mahmoud Payami
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Efficiency Enhancement ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Adsorption Geometry ◽  
Sensitized Solar Cells

The electronic structure, optical properties, and adsorption geometry of two novel D–π–A coadsorbents are studied, using density functional theory and time-dependent density functional theory.

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