Open AccessFused Thiazine Tethered Metal-Free Dyes for Dye Sensitized Solar Cells: A Computational Investigation
Author(s) -
Kannan Gokula Krishnan,
Vadivel Saravanan,
C. Udhaya Kumar,
Chennan Ramalingan
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23340
Subject(s) - dye sensitized solar cell , chemistry , thiazine , molecule , metal , photochemistry , electrode , organic chemistry , electrolyte
Three novel cyanoacetamide decorated phenothiazines (1a-c) have been designed. Structural andphoto-physical properties of the molecules 1a-c have been investigated. To better realize the chargetransport process involved in the dye-sensitized solar cells (DSSCs), computational studies have beenperformed using B3LYP and CAM-B3LYP method for the dyes 1a-c. Theoretical findings for DSSCsinclude LHE (light-harvesting efficiency) and driving forces such as electron injection (ΔGinject) anddye regeneration have been calculated to envisage the most appropriate dyes for the application ofDSSC.