Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation

Hassan, Talha; Sajid, Iqra; Janjua, Muhammad Ramzan Saeed Ashraf; Shafiq, Zunaira; Mehboob, Muhammad Yasir; Sultan, Nimra

doi:10.1016/j.comptc.2023.114128

Computational and Theoretical Chemistry

2023

DOI: 10.1016/j.comptc.2023.114128

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Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation

Talha Hassan

Iqra Sajid

Muhammad Ramzan Saeed Ashraf Janjua

et al.

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Cited by 6 publications

References 66 publications

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Tuning the Electronic Properties of Bridged Dithienyl‐, Difuryl‐, Dipyrrolyl‐Vinylene as Precursors of Small‐Bandgap Conjugated Polymer.

Garo,

Nicolini,

Sotiropoulos

et al. 2024

Chemistry A European J

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Optoelectronic properties of linear π‐conjugated polymers/oligomers are of great importance for the fabrication of organic photonic and electronic devices. To this end, the π‐conjugated polymers/oligomers need to meet both optoelectronic and key structural properties in order to fulfill their implementation as active components. In particular, they need to possess low bandgap and high thermal, conformational, and photochemical stabilities. So far, several strategies have been developed to attain such requirements including the covalent and non‐covalent rigidification concepts of the π‐conjugated systems. On the basis of these findings, we describe herein the theoretical studies of novel series of covalently bridged derivatives demonstrating the benefits of the strategy. Comparison of these derivatives with compounds previously described in the literature highlights enhanced optoelectronic properties and behaviors that would be beneficial for the construction and development of new linear π‐conjugated polymers.

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Tuning the Electronic Properties of Bridged Dithienyl‐, Difuryl‐, Dipyrrolyl‐Vinylene as Precursors of Small‐Bandgap Conjugated Polymer.

Garo,

Nicolini,

Sotiropoulos

et al. 2024

Chemistry A European J

View full text Add to dashboard Cite

show abstract

Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications

Jin,

Zhang,

Xin

et al. 2023

J Mol Model

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A DFT bottom-up approach on non-fullerene acceptors: what makes highly efficient acceptors

Freitas,

Alves,

Paschoal

et al. 2024

J Mater Sci

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Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation

Cited by 6 publications

References 66 publications

Tuning the Electronic Properties of Bridged Dithienyl‐, Difuryl‐, Dipyrrolyl‐Vinylene as Precursors of Small‐Bandgap Conjugated Polymer.

Tuning the Electronic Properties of Bridged Dithienyl‐, Difuryl‐, Dipyrrolyl‐Vinylene as Precursors of Small‐Bandgap Conjugated Polymer.

Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications

A DFT bottom-up approach on non-fullerene acceptors: what makes highly efficient acceptors

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