End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells

Akram, Maria; Siddique, Sabir Ali; Iqbal, Javed; Hussain, Riaz; Mehboob, Muhammad Yasir; Siddique, Muhammad Saboor; Naveed, Sabiha; Ali, B.; Hanif, Ayesha; Sajid, Muhammad; Shoukat, Sana

doi:10.1016/j.comptc.2021.113242

Cited by 48 publications

(18 citation statements)

References 53 publications

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“…This proves the electronic shifting from the donor part towards the acceptor part. [31][32][33][34][35][36][37][38][39][40][41][42][43] It also con rms the acceptor-type nature of our designed molecule N2.…”

Section: Open Circuit Voltagementioning

confidence: 65%

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

Kanwal

Hussain

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et al. 2022

Preprint

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Five new asymmetric NFA-based polymer solar cells i.e., N1-N5 are designed by doing modification in terminal groups of the acceptor part of experimentally synthesized reference molecule with (4,4,9,9-tetramethyl-4,9 dihydroselenopheno [2’,3’:5,6]-s-indaceno [1,2-b] thiophene) core. Frontier molecular orbital analysis is used to study their photovoltaic and optoelectronic properties. It confirmed the electrons' transportation from the donor to the acceptor part. It stated that all molecules have a lower bandgap than R and N2 has the lowest bandgap of 2.01 eV. The molecular orbital potential analysis confirmed the electron-withdrawing properties of the terminal groups. Optical properties studies evaluated maximum absorption with transition energies. All newly designed molecules N1-N5 show higher λmax values than R i.e., in the range of 680-740 nm with N2 having the highest λmax of 735 nm and lowest transition energy of 1.69 eV. Dipole moment studies showed that N3 has a maximum dipole moment of 7-40 D with all others having comparable values. TDM plots confirmed the electron shifting from donor to acceptor region. Reorganization energy analysis showed that N1 and N3 have the lowest reorganization energy values thus giving the highest electron mobilities. Voc calculated results of all molecules N1-N5 have lower values than R when coupled with PTB7-Th donor polymer. Charge transport analysis of N2 and PTB7-Th coupled molecule confirmed the acceptor type nature of our designed molecules.

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Section: Open Circuit Voltagementioning

confidence: 65%

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

Kanwal

Hussain

Satar

et al. 2022

Preprint

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“…[ 78–80 ] This analysis is done by using Equation . [ 49,50,81–85 ]

V ((), r) goodbreak= \sum ((), \frac{ZA}{RA} goodbreak- r) goodbreak- \int ((), p ((), r^{/}) / r^{/} goodbreak- r) {dr}^{/} .

…”

Section: Resultsmentioning

confidence: 99%

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

Mehboob

Hussain

Jamil

et al. 2022

J of Physical Organic Chem

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The sulfonamides class of drugs is known due to superb biological and notable nonlinear optical (NLO) applications. The current study reports detailed computational and spectroscopic studies of 16 novel benzene sulfonamides compounds. Computational studies on these compounds (1–16) have been performed with the aid of density functional theory (DFT) at B3LYP/6‐31G (d,p) basis set. B3LYP with the conjunction of 6‐31G(d,p) has been used to gain optimized geometries of these compounds. Different key parameters have been performed to analyze the structural‐property relationship, stability, reactivity, charge transferability, and NLO response of these novel compounds. Electronic properties including frontier molecular orbitals (FMOs) alignment, natural bond orbital (NBO) analysis, spectroscopic fourier‐transform infrared spectroscopy (FT‐IR), and NLO properties were calculated using B3LYP/6‐31G(d,p) and M06‐2X/6‐31G(d,p) basis sets. Natural bonding orbital analysis confirmed the successful electron transferability between donor moiety and acceptor moiety. The molecular electrostatic potential analysis unveils the intramolecular hydrogen bonding along with different reactive sites in these compounds 1–16. Global indices of reactivity were analyzed using energies of frontier molecular orbitals of compounds 1–16, which suggested that these compounds are chemically hard and stable compounds. Absorption maxima of all compounds were estimated with aid of time‐dependent DFT at B3LYP/6‐31G(d,p) basis set which disclosed the best agreement between experimental and DFT‐based recorded spectra. FT‐IR analysis (at B3LYP/6‐31G(d,p)) confirmed different modes of vibration in all the title compounds and also exhibit a concrete relation with experimentally recorded IR spectrums. Moreover, all the compounds (1–16) show good NLO response. NLO responses of 1–16 compounds were computed at the same level of B3LYP/6‐31G (d,p), which is found to be greater than the standard molecule. All these analyses suggest that 1–16 benzene sulfonamides compounds are found to be suitable candidates for biological and NLO applications.

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“…The zero values of OPDOS and DOS indicate that there is no state available to occupy the electrons for this level of energy. 24,25 Generally, DOS represents the space occupied by the system. DOS and OPDOS for molecules T1-T5 and reference R at B3LYP/6-31G (d,p) method of DFT are given in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…The zero values of OPDOS and DOS indicate that there is no state available to occupy the electrons for this level of energy. 24,25 …”

Section: Resultsmentioning

confidence: 99%

Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

et al. 2021

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End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells

Cited by 48 publications

References 53 publications

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

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