Development of non-fused acceptor materials with 3D-Interpenetrated structure for stable and efficient organic solar cells

Hassan, Talha; Hussain, Riaz; Khan, Muhammad Usman; Habiba, Ume; Irshad, Zobia; Adnan, Muhammad; Lim, Jongchul

doi:10.1016/j.mssp.2022.107010

Cited by 37 publications

(15 citation statements)

References 13 publications

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“…The E HOMO − E LUMO gap is directly associated with the hardness (h) and chemical potential (m) of a compound and is inversely associated with the global soness (s) and reactivity. 34 The lesser the energy gap, the better will be the electron transport from HOMO to LUMO, and the greater will be the polarizability of the molecules. 30 It is shown in Table 1 that the minimum band gap value (5.446 eV) is observed in DMA, which illustrates good intramolecular charge transfer.…”

Section: Frontier Molecular Orbital (Fmo) Investigationmentioning

confidence: 99%

Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

et al. 2022

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Section: Frontier Molecular Orbital (Fmo) Investigationmentioning

confidence: 99%

Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

et al. 2022

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“…The density of states (DOS) and optical density of states (ODOS) analyses are also carried out to strengthen the FMO at DFT/MP1PW91/6-31G(d,p). It can forecast the percentage contribution value for all the fragments present in the molecule. , It also gives important information about charge distribution Figure represents the percentage impact of the donor and acceptor sections in each molecule.…”

Section: Resultsmentioning

confidence: 99%

“…It can forecast the percentage contribution value for all the fragments present in the molecule. 36 , 37 It also gives important information about charge distribution. 38 Figure 4 represents the percentage impact of the donor and acceptor sections in each molecule.…”

Section: Resultsmentioning

confidence: 99%

In Silico Designing of Thieno[2,3-b]thiophene Core-Based Highly Conjugated, Fused-Ring, Near-Infrared Sensitive Non-fullerene Acceptors for Organic Solar Cells

et al. 2023

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The performance of organic solar cells (OSCs) has been improving steadily over the last few years, owing to the optimization of device fabrication, fine-tuning of morphology, and thin-film processing. Thiophene core containing fused ring-type non-fullerene acceptors (NFAs) achieved significant proficiency for highly efficient OSCs. Quantum chemical computations are utilized herein with the motive of suggesting new NIR sensitive, highly efficient low-band gap materials for OSCs. A series of extended conjugated A−π−D−π−A architectured novel fused-ring NFAs (FUIC-1-FUIC-6) containing thieno[2,3-b]thiophene-based donor core are proposed by substituting the end-capped units of synthesized molecule F10IC. Different properties including frontier molecular orbital analysis, density of states analysis, transition density matrix analysis, excitation energy, reorganizational energies of both holes (λ h ) and electrons (λ e ), and open-circuit voltage (V oc ) were performed employing the density functional theory approach. Charge transfer analysis of the best-designed molecule with the donor complex was analyzed to comprehend the efficiency of novel constructed molecules (FUIC-1−FUIC-6) and compared with the reference. End-caped acceptor alteration induces the reduction of the energy gap between HOMO−LUMO (1.88 eV), tunes the energy levels, longer absorption in the visible and near-infrared regions, larger V oc , smaller reorganizational energies, and binding energy values in designed structures (FUIC-1−FUIC-6) in comparison to reference (FUIC). The designed molecules show the best agreement with the PTBT-T donor polymer blend and cause the highest charge from the HOMO to the LUMO orbital. Our findings predicted that thieno[2,3-b] thiophene-based newly designed molecules would be efficient NFAs with outstanding photovoltaic characteristics and can be used in future applications of OSCs.

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“…Hole–electron analysis is very effective and extensively utilized tool to understand the movement of electron cloud in a molecule. 70,71 Herein, we performed the hole–electron analysis in order to understand the movement of charge in our studied compounds with the aid of Multiwfn 3.7. 39 Fig.…”

Section: Resultsmentioning

confidence: 99%

First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

et al. 2022

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Development of non-fused acceptor materials with 3D-Interpenetrated structure for stable and efficient organic solar cells

Cited by 37 publications

References 13 publications

Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

In Silico Designing of Thieno[2,3-b]thiophene Core-Based Highly Conjugated, Fused-Ring, Near-Infrared Sensitive Non-fullerene Acceptors for Organic Solar Cells

First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

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