ArticleThe journal of physical chemistry. A2025
Role of π-Spacers and Acceptors in Regulating the Photophysical Properties of BTPA Donor-Based Dyes: First-Principles Approach.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Dye-sensitized solar cells (DSCs) have the potential to access sunlight in the near-infrared (NIR) region. A precise understanding of the design and stability of photosensitizers is one of the ways to improve efficiency. Through this computational study, we systematically investigated the effect of π-spacers and acceptor groups on the photophysics of the BTPA-based dye to access photons from the NIR region. We incorporated two distinct acceptor groups, benzoic acid (BA) and cyanoacrylic acid (CA), with 20 different π-spacers such as BBT and iso-BBT fragments. Our calculation found that the asymmetry of the π-spacers is the decisive factor in lowering the energy gap. Thus, the bathochromic shift of the absorption peak is to the NIR region. Our result revealed that the maximum absorption peak was at 969 nm and broadened to 2000 nm. The perfect complementary absorption spectra and light-harvesting efficiency (LHE) curves of the designed dyes and XY1b dyes indicate their feasibility for the application in cosensitized DSCs. In addition, asymmetric π-spacers show a relatively lower intersystem crossing (ISC) rate, which increases the probability of charge transfer (CT) to the semiconductor and a higher excited-state lifetime. Designed dyes with BBT fragments show better intermolecular CT (ICT) properties, although the acceptor group does not affect the ICT. The results proved that the rational molecular design provides a valuable reference for synthesizing dyes with higher efficiency and can be explored further.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.