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Page 8 of 21 Wen et al. J. Mater. Inf. 2025, 5, 30 https://dx.doi.org/10.20517/jmi.2024.102
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.
