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

May Win Han; Piyasiri Ekanayake; Lim Chee Ming; Voo Nyuk Yoong

doi:10.4028/www.scientific.net/AMM.789-790.56

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 789-790DFT/TD-DFT Studies on the Lawsone (Henna) as a...

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

Abstract:

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.

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Periodical:

Applied Mechanics and Materials (Volumes 789-790)

Pages:

56-60

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.789-790.56

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Online since:

September 2015

Authors:

May Win Han*, Piyasiri Ekanayake, Lim Chee Ming, Voo Nyuk Yoong

Keywords:

Dependent Density Functional Theory, Dye Sensitized Solar Cells, Lawsone, Time - Dependent Density Functional Theory

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