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

K. Gokula Krishnan, V. Saravanan, C. Udhaya Kumar and C. Ramalingan*,

Department of Chemistry, School of Advanced Sciences, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil-626126, India

*Corresponding author: E-mail: ramalinganc@gmail.com; c.ramalingan@klu.ac.in

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.

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