Numerous organic dyes have been developed for dye-sensitized solar cells (DSSCs). However, theoretical screening has not played a due role in designing new dyes. It is mainly attributed that there is rarely quantitative calculation and the inaccurate estimated values for short-circuit current density (J SC) and open-circuit photovoltage (V OC), especially for V OC. In this work, V OC is theoretically predicted by two different models for three D−π–A organic dyes (1, 2, and 3) with the same π bridge and acceptor as well as different donors. Although there is a slight deviation in their structures, their properties are successfully differentiated by accurate quantitative calculations. Dimethoxybenzene-substituted indoline is more suitable as donor than methoxy-substituted triphenylamine and methyl-substituted indoline when it combines with 8H-thieno [2′,3′:4,5]­thieno­[3,2-b]­thieno­[2,3-d]­pyrrole (TTP) as π bridge and cyanoacrylic acid as acceptor. The properties of the donor are not only related to the core group but are also determined by the substituted group. A less than 10% deviation between theoretical and experimental results is an assurance to perform a reasonable prediction for photocurrent–photovoltage.

A new photocatalyst is synthesized by combination of the upconversion nanoparticle NaYF4: Yb, Tm, Gd (NYTG) and the NH2-MIL-101 (Cr) (NMC) to form the NYTG/NMC. The heterostructure exhibits the great...

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The addition of coadsorbents and the introduction of electron-withdrawing groups in dye sensitizers are considered to be feasible strategies for improving the power conversion efficiency (PCE) of dye-sensitized solar cells...

Dye-sensitized solar cells (DSSCs) are deemed to show tremendous potential in clean, efficient, and inexpensive solar-energy technology, and precise presentation on the solar-to-electricity nature of photosensitizers in DSSCs may be a feasible strategy for developing highly efficiency and stable solar cell devices. In this contribution, we have investigated several triphenylamine-based D−A−π−A photosensitizers by adopting different molecular design strategies such as the exchange of auxiliary acceptor and π-spacer positions, and the introduction of new auxiliary acceptor or π-spacer units. Their photoelectric parameters have been estimated by the sophisticated first-principles computations coupled with the reliable theoretical models. It is found that the resulting dye by switching the position of auxiliary acceptor and π-bridge obtains a higher power conversion efficiency of 12.94%, in comparison to that of its parent analogue exhibiting a lower efficiency of 7.42%. The involvement of more π-conjugated auxiliary acceptor induces a slight increase of the efficiency thus the corresponding dye showing an efficiency of 8.60%. Most importantly, the dye featuring the thieno[3,2-b]thiophene π-linker portion demonstrates best photoelectronic performance of 16.49% among all studied dyes. Therefore, the inclusion of new π-bridge group may be the best strategy for enhancing the photovoltaic properties of such organic dye systems.