Boron-dipyrromethene (BODIPY) is one promising class of sensitizers for dye-sensitized solar cells (DSSCs) due to unique merits of high absorption coefficient and versatile structural modification capability. However, such derivatives usually suffer from limited power conversion efficiencies (PCEs) because of narrow light absorption band and low electron injection. To aid the discovery of BODIPY sensitizers, we employ an inverse design method to design efficient sensitizers by integrating data mining and first-principle techniques. We establish robust data-mining models using genetic algorithm and multiple linear regression, where the features are filtered from 5515 descriptors and their meanings are explicitly explored for next inverse designs. Based on the features’ understanding, we design candidates NH1-6 and predict their PCEs, demonstrating remarkable enhancements (58% maximum) compared to previous works. Furthermore, their optoelectronic properties including maximum absorption wavelengths, oscillator strengths, bandgaps, transferred charges, charge transferred distances, TiO₂ conduction band shifts, short-circuit currents and electron injection efficiencies simulated via first-principle calculations indicate significant increasements (93 nm, 122.41%, 23.70%, 36.36%, 471.17%, 63.64%, 28.55%, 107.86% maximum), which testifies the corresponding highly predicted PCEs and may overcome BODIPY dyes’ shortcomings. The as-designed BODIPY sensitizers can be promising candidates for DSSCs, and such method could help accelerate the discovery of other energy materials.

由于高吸收系数和多种结构修饰能力的独特优势，硼二吡咯亚甲基（BODIPY）是一类有前途的染料敏化太阳能电池（DSSC）敏化剂。然而，由于窄的光吸收带和低的电子注入，这种衍生物通常遭受有限的功率转换效率（PCE）。为了帮助发现BODIPY敏化剂，我们采用了一种逆向设计方法，通过结合数据挖掘和第一原理技术来设计有效的敏化剂。我们使用遗传算法和多元线性回归建立稳健的数据挖掘模型，其中从5515个描述符中过滤掉了特征，并明确探明了其含义，以用于下一个逆向设计。基于对功能的理解，我们设计候选NH 1-6并预测其PCE，与以前的作品相比，展示出显着的增强（最大58％）。此外，它们的光电特性（包括最大吸收波长，振荡器强度，带隙，转移的电荷，电荷的转移距离，TiO ₂导带位移，短路电流和电子注入效率）通过第一性原理计算得到模拟，表明其显着增加（93 nm，122.41） ％，23.70％，36.36％，471.17％，63.64％，28.55％，107.86％的最大值），这证明了相应的高度预测的PCE，并且可以克服BODIPY染料的缺点。如此设计的BODIPY敏化剂可能是DSSC的有希望的候选物，并且这种方法可以帮助加速发现其他能源材料。