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In this work, using the DFT and TDDFT, we have theoretically studied theelectronic and optical properties of the two recently synthesized coadsorbentsY1 and Y2, which were aimed to enhance the efficiency of the blackdye-sensitized solar cells. To determine the solvatochromic shifts, both theimplicit and mixed implicit-explicit models have been used. The connectionbetween the solvatochromic shifts and the changes of dipole moments in theexcitation process is discussed. The difference in excitation charge transferis utilized to explain the experimentally observed difference in $J_{sc}$ forY1 and Y2. Investigating the interactions of I$_2$ molecules in the electrolytesolution with the coadsorbents showed that with Y1 the recombination loss wasweakened through decreasing the I$_2$ concentration near the TiO$_2$ surface,whereas with Y2 it was increased. As a result, the higher values of both$J_{sc}$ and $V_{oc}$ with Y1 coadsorbent explains its experimentally observedhigher efficiency. The present study sheds light on how to design and engineernewer coadsorbents or organic dyes for higher efficiencies.

Efficiency enhancement of black dye-sensitized solar cell by newly synthesized D-$\pi$-A coadsorbents: A theoretical study