Theoretical design of new healthy organic dyes for solar cell applications with favorite medicinal effect

Cardiometry

article

Faeq A. AL-Temimei¹  Suhad H. Mohsen¹  Hawraa H. Abbas¹  Ali Abid Abojassim¹ 

[1] University of Kufa–College of Sciences–Department of Physics/ Najaf–Iraq

关键词: DFT;    Carminic acid;    Dye-sensitized;    Electronic structure;    Optical;   

DOI  :  10.18137/cardiometry.2022.25.14561462

学科分类：环境科学（综合）

来源: Russian New University

【 摘 要 】

In this work, a computational investigation was used to design and study new materials based on carminic acid isomers as organic dyes for DSSCs. Density functional theory (DFT) was applied to report the ground state and the excited state characteristic was reported by utilizing time-dependent DFT (TDDFT) methods. Some electronic, optical, photolytic and electron transfer properties are evaluated to achieve our study. The results indicate that modifying the chemical structure of a dye by doping improves light harvesting efficiency while reducing the driving force for electron injection and the potential of dye renewal while boosting dye aggregation on the electrode surface. The new structures dyes displays strong charge transfer absorption bands in the visible, excellent electronic, sufficient driving force and photoelectric conversion efficiency in comparison with carminic acid. Also, All suggested dyes have sufficient properties to achieve high PCE of the DSSCs. These results are adequate for a potential effective electron injection process. Accordingly, the theoretical methods are significant to provide experimental methods for designing new, highly efficient materials for optoelectronic applications. It was found that these dyes do not have any medical effect on human health.

【 授权许可】

CC BY