Charge transport in molecular systems and biosystems can be different from that in inorganic, rigid semiconductors. The electron-nuclear motion couplings play an important role in the former case. We have developed a theoretical scheme to employ the Marcus electron transfer theory coupled with a direct diabatic dimer model and the Brownian diffusion assumption to predict the carrier mobility for molecular materials. For triphenylamine, a typical molecular transport material, the design strategies regarding the formation a cyclic or a linear dimer are evaluated from theoretical calculations for the carrier mobility. We made a comparison between the mobility and the electrical polarizability. It is found that in the case of triphenylamine dimer, these two quantities have different trends. The fact that the macrocycle possesses higher mobility but lower polarizability than the linear chain is due to the difference in the reorganization energy. The theoretical predicted temperature dependences are analysed within the hopping mechanism. The calculated room-temperature mobilities are in reasonable agreement with experimental values.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1088/0957-4484/18/42/424029 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Achieving Tunable Monomeric TADF and Aggregated RTP via Molecular Stacking.
ACS Appl Mater Interfaces
October 2024
Key Laboratory for Advanced Materials and Feringa Nobel Prize Scientist Joint Research Center, Frontiers Science Center for Materiobiology and Dynamic Chemistry Institute of Fine Chemicals, School of Chemistry and Molecular Engineering, East China University of Science & Technology, Meilong Road 130, Shanghai 200237, China.
Organic emitters with both thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence (RTP) have attracted widespread interest for their intriguing luminescent properties. Herein, a series of triphenylamine-substituted isoquinoline derivatives possessing monomeric TADF and aggregated RTP properties are reported. As the molecules exhibited various forms of π-π and charge transfer (CT) stacking with different intensities, inter/intramolecular CT can be meticulously modulated to achieve tunable TADF-RTP.
View Article and Find Full Text PDFQuasi-Planar Core Based Spiro-Type Hole-Transporting Material for Dopant-Free Perovskite Solar Cells.
Angew Chem Int Ed Engl
November 2024
Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne (EPFL), CH-1951, Sion, Switzerland.
Hole-transporting material (HTMs) are crucial for obtaining the stability and high efficiency of perovskite solar cells (PSCs). However, the current state-of-the-art n-i-p PSCs relied on the use of 2,2',7,7'-tetrakis(N,N-di-p-methoxyphenylamine)-9,9'-spirobifluorene (spiro-OMeTAD) exhibit inferior intrinsic and ambient stability due to the p-dopant and hydrophilic Li-TFSI additive. In this study, a new spiro-type HTM with a critical quasi-planar core (Z-W-03) is developed to improve both the thermal and ambient stability of PSCs.
View Article and Find Full Text PDFSmall molecular donor materials based on --bridged BODIPY dimers with a triphenylamine or carbazole unit for efficient organic solar cells.
Dalton Trans
July 2024
Department of Physics and Electronics Communication, The LNM Institute of Information Technology, Jamdoli, Jaipur, Rajasthan, 302031, India.
Herein, we have designed and synthesized two novel BODIPY dimer-based small molecules, denoted as ZMH-1 and ZMH-2, covalently linked and functionalized with triphenylamine (TPA) (ZMH-1) and carbazole (C) (ZMH-2) units as the electron donor at the 3- and 5-positions of the BODIPY core, respectively. Their optical and electrochemical properties were investigated. We have fabricated all small molecule bulk heterojunction organic solar cells using these BODIPY-based small molecules as electron donors along with fullerene derivative (PCBM) and medium bandgap non-fullerene acceptor IDT-TC as electron acceptors.
View Article and Find Full Text PDFHeavy-atom-free BODIPY dendrimer: utilizing the spin-vibronic coupling mechanism for two-photon photodynamic therapy in zebrafish.
J Mater Chem B
June 2024
School of Chemistry and Chemical Engineering, Southeast University, Nanjing, 211189, China.
In this study, the heavy-atom-free BODIPY dendrimer TM-BDP was synthesized for near-infrared photodynamic therapy, and was composed of a triphenylamine-BODIPY dimer and four 1-(2-morpholinoethyl)-1-indole-3-ethenyl groups. The TM-BDP could achieve near-infrared photodynamic therapy through two different photosensitive pathways, which include one-photon excitation at 660 nm and two-photon excitation at 1000 nm. In the one-photon excitation pathway, the TM-BDP could generate singlet oxygen and superoxide radicals under 660 nm illumination.
View Article and Find Full Text PDFPropeller shaped triarylamine acid: An ultra-sensitive fluorescence probe for distinguishing propanol isomers and water sensing in organic solvents.
Spectrochim Acta A Mol Biomol Spectrosc
October 2024
School of Chemical & Biotechnology, SASTRA Deemed University, Thanjavur 613401, Tamil Nadu, India. Electronic address:
The photophysical properties of conformationally flexible (TPA-C) and partially rigidified (Cz-C) triarylamine acids were explored in solid as well as solution state and correlated with the structure. TPA-C and Cz-C exhibited moderate solid-state fluorescence (Φ = 6.2 % (TPA-C) and 5.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!