Abstract
With the aim of achieving cost-effective, efficient hole transport materials (HTMs) for use in perovskite solar cells, we investigate the nature and characteristics of some materials based on phenylazo-indole (PAZI) branched by the two derivatives of diphenylamine (DPA) (−OMeDPA and −NH2DPA) as novel HTMs. We exploit precise computational techniques including density functional theory (DFT) and time-dependent DFT along with the Marcus theory to make an accurate estimation on the optical and electrochemical properties of the designed materials. Our results show a significant increase in the values of Stokes shift and hole mobility when the diphenylamine derivatives connect to the core (PAZI) by a phenyl group (OMeDPA-Ph-PAZI and NH2DPA-Ph-PAZI) instead of a direct connection. At the molecular level, Me-PAZI-5-OMeDPA and NH2DPA-Ph-PAZI with proper HOMO levels (−5.32 and −5.34 eV) and Stokes shifts (47.61 and 111.1 nm), good stabilities (2.50 and 2.34 eV), and higher hole mobilities (6.368 × 10–3 and 3.528 ×...
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
