New D−π-spacer−A model compound dye sensitizers (or dyes) are developed using digital structures for organic dyes sensitized solar cells (DSSCs) applications. Based on our previous studies, the model D−π-spacer−A dyes contain building blocks of a di(<i>p</i>-carboxy)-phenylamine as the electron donor and a perylene monoimide as the electron acceptor. The new D−π-spacer−A dyes are constructed through variations of a set of three model π-spacer units, fluorene, 3,4-ethylenedioxythiophene and thiophene. The new dyes are presented by digital structures of π(ijk) in a digital control Π-matrix. If the chromophore database of the π-units is arranged in a defined manner, the new dyes are therefore designed through selecting of the set of three integers (ijk). Properties such as the UV–vis spectra which are calculated using the time-dependent density functional theory (TD-DFT) determine if the new compounds are suitable for organic solar cell purposes. The same strategy can be applied to donors and acceptors in the D−π-spacer−A model compound in order to robust design and build new organic dyes for DSSCs. The digital structures of the organic compounds enhance the machine driven structure-property relationship establishment once the database is sufficiently comprehensive. The present study demonstrates that new compounds obtained through mixing the π-spacer units of fluorene, 3,4-ethylenedioxythiophene and thiophene, e.g. π121 and π211, result in better dyes in DSSC applications. The concise digital structures of the new dyes are able to achieve a more robust design of the organic dyes and other materials.

新的 D−π-spacer−A 模型化合物染料敏化剂（或染料）是使用数字结构开发的，用于有机染料敏化太阳能电池 (DSSC) 应用。根据我们之前的研究，模型 D−π-spacer−A 染料包含二 (<i>p</i>-羧基)-苯胺作为电子供体和苝单酰亚胺作为电子受体的结构单元。新的 D-π-spacer-A 染料是通过一组三个模型 π-spacer 单元、芴、3,4-乙烯二氧噻吩和噻吩的变化而构建的。新染料由数字控制 π 矩阵中的 π(ijk) 数字结构呈现。如果 π 单元的发色团数据库以定义的方式排列，则通过选择三个整数 (ijk) 的集合来设计新染料。使用时间相关密度泛函理论 (TD-DFT) 计算的紫外可见光谱等特性决定了新化合物是否适用于有机太阳能电池。同样的策略可以应用于 D−π-spacer−A 模型化合物中的供体和受体，以便稳健地设计和构建用于 DSSC 的新有机染料。一旦数据库足够全面，有机化合物的数字结构将增强机器驱动的结构-性质关系的建立。本研究表明，通过混合芴、3,4-乙烯二氧噻吩和噻吩的 π-间隔基单元获得的新化合物，例如 π121 和 π211，可在 DSSC 应用中产生更好的染料。