Computational Protocol for Precise Prediction of Dye-Sensitized Solar Cell Performance

Abstract

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.

Modeling and Simulation of a Dye Sensitized Solar Cell with Porous Aerogel Photoanode

“…Also, they have calculated the dye adsorption energy and density of states (DOS) to estimate the efficiency. Weiyi Zhang et al [21] used a theoretical model to bridge the lag between theoretical and experimental results. They have presented a computational protocol, combining semi-empirical parameters and first principle electronic structure calculations for predicting the performance of DSSC.…”

Optimizing the Cosensitization Effect of SQ02 Dye on BP-2 Dye-Sensitized Solar Cells: A Computational Quantum Chemical Study

“…Based on the optimized geometries of isolated (TiO 2 ) 38 cluster (Figure S10) and dye@(TiO 2 ) 38 complex, the interaction of the dyes with the TiO 2 cluster has been assessed by the distance between two Ti−O bonds in addition to the adsorption energy (E ads ), which has been calculated by the relation: E ads = E (dye@TiO 2 ) − (E dye + E TiO 2 ). 73 Here, E dye , E TiO 2 , and E (dye@TiO 2 ) are referring to the total energy of isolated dye, bare (TiO 2 ) 38 cluster, and dye@(TiO 2 ) 38 complex, respectively. The results of adsorption energies and critical interatomic distances are presented in Compared with Φ π values of isolated dye sensitizers in Table 1, the increase of torsion angle reflects the steric hindrance changes induced by the adsorption, where the least calculated variation, ca.…”

UV-selective organic absorbers for the cosensitization of greenhouse-integrated dye-sensitized solar cells: synthesis and computational study

“…In the present study, the experimental value of −4.00 eV (ref. 40 ) ( vs. vacuum) is considered. E 0–0 is the electronic vertical transition energy at λ max , which must be smaller than the energy of the incident photon ( hν ≥ E 0–0 ) so that the photoexcitation of the dye is achievable.…”