Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells.

ABSTRACT: Two donor-π-spacer-acceptor (D-π-A) organic dyes were designed as photochromic dyes with the same π-spacer and acceptor but different donors, based on their electron-donating strength. Various structural, electronic, and optical properties, chemical reactivity parameters, and certain crucial factors that affect short-circuit current density (J_sc) and open circuit voltage (V_oc) were investigated computationally using density functional theory and time-dependent density functional theory. The trans-cis isomerization of these azobenzene-based dyes and its effect on their properties was studied in detail. Furthermore, the dye-(TiO₂)₉ anatase nanoparticle system was simulated to understand the electronic structure of the in

SUBMITTER: Rashid MAM 

PROVIDER: S-EPMC7279488 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature