ArticleJournal of fluorescence2023
Designing and Theoretical Study of Dibenzocarbazole Derivatives Based Hole Transport Materials: Application for Perovskite Solar Cells.
Article in Journal of fluorescence, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- First-principles study to explore the long-range exciton dissociation and reduced binding energy in dicyanovinylene-indanone-based electron transport layers for PSCs.RSC advances · 2026Article
- Investigating Charge-Carrier Dynamics in Heteroatom-Functionalized Triphenylamine Hole Transport Materials for Perovskite Solar Cells.Journal of fluorescence · 2026Article
- Optoelectronic performance of diphenylamine-helicene derivatives as hole transport materials in perovskite solar cells: a DFT/TD-DFT study.Scientific reports · 2026Article
- Optimizing Charge Transport Properties of Dithieno[3,2-b:2',3'-d] Pyrrole-Based Hole Transport Materials for Perovskite Solar Cells: a DFT Study.Journal of fluorescence · 2026Article
- Computational Analysis of Triazolone-Based Dyes in DSSCs: Exploring Acceptor Terminal for Enhanced Photovoltaic Performance.Journal of fluorescence · 2025Article
- TiltedChemical science · 2025Article
- Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study.Scientific reports · 2025Article
- Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.Journal of molecular modeling · 2024Article
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5 authors.
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Abstract
Hole-transporting materials (HTMs) are essentials in producing the efficient and stable perovskite solar cells (PSCs). In this article, we provided the investigation results of electronic structures and photophysical characteristics of eight designed derivatives (HTM1a-HTM4a and HTM1b-HTM4b) of a dibenzocarbazole-based compound HTMR. HTMR was modified by substituting the terminal groups located on the diphenylamine moieties with two and four electron donor groups (ED1-ED4) of different character. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) have been used to optimize the geometry of the ground state and for excited state calculations, respectively. The nature and number of electron donor substitutions on the frontier molecular orbitals (FMOs), ionization potential (IP), electronic affinity (AE), maximum absorption wavelengths ([Formula: see text], solubility ([Formula: see text], stability (η), exciton binding energy ([Formula: see text], reorganization energies ([Formula: see text] and charge mobility (k) are examined and discussed in detail. On this basis, the features such as proper HOMO levels (-5.464 and -4.745 eV), comparable hole mobilities ([Formula: see text] (4.632 × 10
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