Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation

Khalid, Muhammad; Shafiq, Iqra; Zhu, Meiying; Khan, Muhammad Usman; Shafiq, Zahid; Iqbal, Javed; Alam, Mohammed Mujahid; Braga, Ataualpa Albert Carmo; Imran, Muhammad

doi:10.1016/j.jscs.2021.101305

Cited by 56 publications

(39 citation statements)

References 54 publications

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“…The delocalization of electrons exhibited in the HOMO and LUMO orbitals was also supported by a DOS investigation. 43 For the studied chromophores, the DOS investigations were performed at the M06/6-311G (d,p) functional and the resulting graphs are illustrated in Fig. 3 .…”

Section: Resultsmentioning

confidence: 99%

Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

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Section: Resultsmentioning

confidence: 99%

Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

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“…The optimal design of efficient photovoltaic molecules is grounded in their favorable optical properties. [38] Therefore, these were investigated for POR and POR1–POR5 are with TDDFT calculations and results of calculated optical characteristics ( E x , λ max , f os , and transition natures) of POR and POR1–POR5 given in Table 2 . The absorption spectrum of POR and POR1–POR5 is pictographically portrayed in Figure 7 .…”

Section: Resultsmentioning

confidence: 99%

Evaluating Zn‐Porphyrin‐Based Near‐IR‐Sensitive Non‐Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells

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Porphyrin‐based non‐fullerene acceptors (NFAs) have shown pronounced potential for assembling low‐bandgap materials with near‐infrared (NIR) characteristics. Herein, panchromatic‐type porphyrin‐based molecules (POR1–POR5) are proposed by modulating end‐capped acceptors of a highly efficient porphyrin‐based NFA PORTFIC(POR) for organic solar cells (OSCs). Quantum chemical structure‐property relationship has been studied to discover photovoltaic and optoelectronic characteristics of POR1–POR5. Results show that optoelectronic properties of the POR1–POR5 are better in all aspects when compared with the reference POR. All proposed NFAs particularly POR5 proved to be the preferable porphyrin‐based NIR sensitive NFA for OSCs applications owing to lower energy gap (1.56 eV ), transition energy (1.11 eV ), binding energy ( E b =0.986 eV ), electron mobility (λ e =0.007013 E h ), hole mobility ( λ h =0.004686 E h ), high λ max =1116.27 nm and open‐circuit voltage ( V oc =1.96 V ) values in contrast to the reference POR and other proposed NFAs. This quantum chemical insight provides sufficient evidence about excellent potential of the proposed porphyrin‐based NIR sensitive NFA derivatives for their use in OSCs.

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“…TDM helps to evaluate: (a) the relationship between donor and acceptor moieties in the excited state, (b) electronic charge excitation phenomena, and (c) localization and delocalization of electro-hole pairs. 14 In the current report, the effect of the hydrogen atom is omitted due to its little contribution to electronic transitions. The TDM diagram of all the investigated compounds shows the nature of transition in these compounds.…”

Section: Transition Density Matrices (Tdms) and Binding Energy (E B )...mentioning

confidence: 99%

“…Eqn ( 13) is used for the theoretical estimation of the binding energy of reference and investigated compounds. 14,62…”

Section: Transition Density Matrices (Tdms) and Binding Energy (E B )...mentioning

confidence: 99%

“…11,12 Now, the focus of researchers is shied from fullerene towards non-fullerene (NF) chromophores due to their ability to modify chemical structures and electron affinities over a wide range, tunable energy levels and facile synthesis. [13][14][15][16] As they have shown an exceptional stability, hence their electronic and optical characteristics can easily be tuned for the sake of promising results [17][18][19] via structural modications.…”

Section: Introductionmentioning

confidence: 99%

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Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach

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Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation

Cited by 56 publications

References 54 publications

Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

Evaluating Zn‐Porphyrin‐Based Near‐IR‐Sensitive Non‐Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells

Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach

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