Novel star-shaped D–π–D–π–D and (D–π)₂–D–(π–D)₂ anthracene-based hole transporting materials for perovskite solar cells

Abstract

<p>Three novel star shaped molecular architectures for D–π–D–π–D and (D–π)₂–D–(π–D)₂ anthracene based hole transporting materials are designed for organic-inorganic hybrid perovskite solar cells through Gaussian 09 computation.</p>

Efficient furan-bridged dibenzofulvene-triphenylamine hole transporting materials for perovskite solar cells

“…32 At the same time, the distribution characteristics of electronic density in the ground state and excited state of molecules indicate that there is intramolecular charge transfer (ICT) between methoxytriphenylamine and the core, which is also demonstrated by the UV-vis results. 33 In the optimized geometry structures (Fig. 2a, top view), the dihedral angle between the fluorene and adjacent thiophene is larger than that of the furan counterpart; therefore, the better planar configuration of FF-OMeTPA (further confirmed by Fig.…”

Molecular Design and Cost-Effective Synthesis of Tetraphenylethene-Based Hole-Transporting Materials for Hybrid Solar Cell Application

“…(a) PL spectra of the pristine perovskite and perovskite with TPE-based HTMs and SEM images of (b) pristine perovskite morphology, (c) perovskite with spiro-OMeTAD, (d) TOME with the perovskite, (e) TOMEC with the perovskite, and (f) TOHE with the perovskite. (b,c) are reproduced with permission from ref [Nanoscale advances, 2020 , 2 , 3514–3524]. Copyright 2020 The Royal Society of Chemistry.…”

Modifying a D–A–π–A–D HTM system for higher hole mobility by themeta-substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study

“…Simulations for the isolated molecular properties of all designed HTMs were performed by employing density functional theory (DFT) [74][75][76] and time-dependent TD-DFT, 77,78 based on Gaussian 09 [79][80][81] and Multiwfn 82 software. The DFT combined with the B3LYP [83][84][85] functional was used to optimize the ground and ionic state geometries of all molecules, and subsequently the TD-DFT associated with the PBE38 86,87 functional was applied to investigate the optical properties of the HTMs.…”