fig2

Figure 2. High-throughput computational results for various performance parameters of 7,222 D-π-D HTM molecules: (A) HOMO, (B) Hole reorganization energy, (C) Solvation free energy, (D) Maximum absorption, (E) LogP, and (F) SAScore, respectively. The x-axis of the images (A) to (F) represents the ID number of the 7,222 D-π-D HTM molecules, with larger numbers corresponding to molecules with a greater number of atoms. The dashed lines in the figure represent the calculated performance parameters of spiro-OMeTAD, serving as reference values. HTM: Hole transport material; HOMO: highest occupied molecular orbital.