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 (<i>J_sc</i>) and open circuit voltage (<i>V_oc</i>) were investigated computationally using density functional theory and time-dependent density functional theory. The <i>trans</i>-<i>cis</i> 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 interface. Based on the results, we justified how the <i>trans</i>-<i>cis</i> isomerization and different donor groups influence the physical properties as well as the photovoltaic performance of the resultant dye-sensitized solar cells (DSSCs). These theoretical calculations can be used for the rapid screening of promising dyes and their optimization for photochromic DSSCs.