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Vol. 33 No. 10 (2021): Vol 33 Issue 10, 2021

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Fused Thiazine Tethered Metal-Free Dyes for Dye Sensitized Solar Cells: A Computational Investigation

https://doi.org/10.14233/ajchem.2021.23340
K. Gokula Krishnan
Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil-626126, India
V. Saravanan
Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil-626126, India
C. Udhaya Kumar
Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil-626126, India
C. Ramalingan
Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil-626126, India

Corresponding Author(s) : C. Ramalingan

ramalinganc@gmail.com; c.ramalingan@klu.ac.in

Asian Journal of Chemistry, Vol. 33 No. 10 (2021): Vol 33 Issue 10, 2021

Abstract

Three novel cyanoacetamide decorated phenothiazines (1a-c) have been designed. Structural and photo-physical properties of the molecules 1a-c have been investigated. To better realize the charge transport process involved in the dye-sensitized solar cells (DSSCs), computational studies have been performed using B3LYP and CAM-B3LYP method for the dyes 1a-c. Theoretical findings for DSSCs include LHE (light-harvesting efficiency) and driving forces such as electron injection (ΔGinject) and dye regeneration have been calculated to envisage the most appropriate dyes for the application of DSSC.

Keywords

Cyanoacetamide Dye sensitized solar cells Light harvesting efficiency Phenothiazine
Gokula Krishnan, K., Saravanan, V., Udhaya Kumar, C., & Ramalingan, C. (2021). Fused Thiazine Tethered Metal-Free Dyes for Dye Sensitized Solar Cells: A Computational Investigation. Asian Journal of Chemistry, 33(10), 2373–2378. https://doi.org/10.14233/ajchem.2021.23340
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