Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach
Develo** proficient organic solar cells with improved optoelectronic properties is still a
matter of concern. In the current study, with an aspiration to boost the optoelectronic …
matter of concern. In the current study, with an aspiration to boost the optoelectronic …
Photovoltaic response promoted via intramolecular charge transfer in triphenylpyridine core with small acceptors: A DFT/TD-DFT study
MA Asghar, A Jabbar, S Nadeem, I Shafiq… - Materials Science in …, 2025 - Elsevier
Currently, A− π− A configured molecules (TTP1-TTP6) were designed from the reference
compound (TPPR) by modifying the terminal acceptors for photovoltaic materials. Density …
compound (TPPR) by modifying the terminal acceptors for photovoltaic materials. Density …
Structural modification of ACA configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells
Modification of terminal acceptors of non-fullerene organic solar cell molecule with different
terminal acceptors can help in screening of molecules to develop organic photovoltaic cells …
terminal acceptors can help in screening of molecules to develop organic photovoltaic cells …
Rational designing of phenothiazine dioxide based hole transporting materials for efficient perovskite solar cells
In this study, we design five novel non-fullerene end capped acceptor based efficient hole
transporting materials (HTMs) from phenothiazine dioxide-based core. MPW1PW91 …
transporting materials (HTMs) from phenothiazine dioxide-based core. MPW1PW91 …
A theoretical investigation for exploring the potential performance of non-fullerene organic solar cells through side-chain engineering having diphenylamino groups to …
The development of ecofriendly fabrication phenomenon is essential requirement for
commercialization of non-fullerene acceptors. Recently, end-capped modeling is employed …
commercialization of non-fullerene acceptors. Recently, end-capped modeling is employed …
[HTML][HTML] Exploring the Impact of Structural Modifications of Phenothiazine-Based Novel Compounds for Organic Solar Cells: DFT Investigations
This paper explores a novel group of D-π-A configurations that has been specifically created
for organic solar cell applications. In these material compounds, the phenothiazine, the …
for organic solar cell applications. In these material compounds, the phenothiazine, the …
Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology
W Taouali, K Alimi - Journal of Molecular Modeling, 2024 - Springer
Context Looking for novel outstanding performance materials suitable for organic solar cells,
we constructed a range of non-fullerene acceptors (NFAs) evolved from the recently …
we constructed a range of non-fullerene acceptors (NFAs) evolved from the recently …
Tuning optoelectronic properties of indandione-based DA materials by malononitrile group acceptors: A DFT and TD-DFT approach
PK Kushwaha, SK Srivastava - Journal of Molecular Modeling, 2024 - Springer
Context Indandione-based materials are promising candidates for organic electronics,
offering high electron mobility and tunable optoelectronic properties. In this study, we …
offering high electron mobility and tunable optoelectronic properties. In this study, we …
Engineering of asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi–4F derivatives to enhance photovoltaic properties: A DFT study
Designing efficient, non-fused ring-based organic solar cells (OSCs) with high open circuit
voltage is a significant challenge. The present research proposes seven novel moieties …
voltage is a significant challenge. The present research proposes seven novel moieties …
Molecular engineering of π-extended viologens consisting of quinoxaline-based spacers for all-in-one electrochromic devices
Y Han, Z Gu, H Chen, P Gao, Y Pan, XP Zhang… - Journal of Molecular …, 2024 - Elsevier
In this work, four novel π-extended viologens HDV, HTV, HTTMV, HFTTMV consisting of
quinoxaline-based π-spacer were designed and synthesized for all-in-one electrochromic …
quinoxaline-based π-spacer were designed and synthesized for all-in-one electrochromic …