The strong adsorption stability and significantly improved incident photon-to-current conversion efficiency (IPCE) of the new anchoring group hydantoin moiety (HY) introduced into D-A-π-A dyes for dye sensitized solar cells (DSSCs), compared with the commonly used anchoring group cyanoacrylic acid (CA), were investigated through DFT/TD-DFT calculations on the dye@(TiO2)48 interfacial electron dynamics for the first time. It is found that the dissociative bidentate bridging mode with a hydrogen bond is the most stable adsorption configuration on the TiO2 anatase (101) surface for HY-based dyes and could produce a dramatic increase in adsorption energy compared with that of CA-based dye. Energy decomposition analysis (EDA) was performed to elucidate the different adsorption energies for the different anchoring groups with different adsorption configurations. A simplified Tamm-Dancoff density functional theory approach (sTDA-DFT), proposed by Grimme, was used to calculate the excitation energy and oscillator strength of the sensitizers after adsorption. The calculated results indicate that the adsorption mode has significant effects on the absorption spectrum. In contrast to CA-based dye, HY-based dye exhibits comparable light harvesting ability after adsorption due to the combined effects of different adsorption configurations, although the isolated dye exhibits a blue-shifted absorption spectrum. It shows a similar electron injection and dye regeneration driving force, but the significantly larger coupling between the sensitizer and the semiconductor for HY-based dye is the main reason for its improved IPCE. Moreover, to further improve the light-harvesting ability of the dyes, two other heterocyclic groups, rhodanine (RD) and 2-(3-oxo-2,3-dihydroinden-1-ylidene)-malononitrile (MT), were introduced into the dyes as anchoring groups. The results show that dyes with the RD anchoring group exhibited significantly enhanced light harvesting ability with the red-shifted absorption spectrum, higher electron injection efficiency with larger electronic coupling and strong adsorption ability; thus, it is worthy of experimental synthesis for use in high-performance dye sensitized solar cells.
Organic Electronics – Elsevier
Published: Mar 1, 2018
It’s your single place to instantly
discover and read the research
that matters to you.
Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.
All for just $49/month
Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly
Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.
Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.
Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.
All the latest content is available, no embargo periods.
“Hi guys, I cannot tell you how much I love this resource. Incredible. I really believe you've hit the nail on the head with this site in regards to solving the research-purchase issue.”Daniel C.
“Whoa! It’s like Spotify but for academic articles.”@Phil_Robichaud
“I must say, @deepdyve is a fabulous solution to the independent researcher's problem of #access to #information.”@deepthiw
“My last article couldn't be possible without the platform @deepdyve that makes journal papers cheaper.”@JoseServera