Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

Khan, Muhammad Usman; Mehboob, Muhammad Yasir; Hussain, Riaz; Fatima, Rafia; Tahir, Muhammad Suleman; Khalid, Muhammad; Braga, Ataualpa Albert Carmo

doi:10.1002/poc.4119

Cited by 93 publications

(28 citation statements)

References 67 publications

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“…These terminal acceptor units A2 are attached to central core unit BDD (A1) through a π-bridge (thiophene-alkoxy benzene-thiophene) units. Since, end-capped modification strategy is successfully utilized in literature to achieve the excellent photovoltaic parameters of optoelectronic materials 32 – 36 . Terminal acceptor unit (A2) indenedione (IN) of BDD-IN is modified by different highly efficient end-capped acceptors like 2-(5,6-difluoro-2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile, 2-(5,6-dichloro-2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile, 1-(dicyanomethylene)-2-methylene-3-oxo-2,3-dihydro-1H-indene-5,6-dicarbonitrile, 2-(4,5,6-trifluoro-2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile,2-(4,5,6-trichloro-2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile.…”

Section: Resultsmentioning

confidence: 99%

Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

Khalid

Khan

Ahmed

et al. 2021

Sci Rep

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Non-fullerene based organic compounds are considered promising materials for the fabrication of modern photovoltaic materials. Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compounds. Five new non-fullerene donor molecules were designed keeping in view the excellent donor properties of 3-bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2ethylhexyl) benzo[1,2-:4,5-c′]-dithiophene-4,8-dione thiophene-alkoxy benzene-thiophene indenedione (BDD-IN) by end-capped modifications. Photovoltaic and electronic characteristics of studied molecules were determined by employing density functional theory (DFT) and time dependent density functional theory (TD-DFT). Subsequently, obtained results were compared with the reference molecule BDD-IN. The designed molecules presented lower energy difference (ΔΕ) in the range of 2.17–2.39 eV in comparison to BDD-IN (= 2.72 eV). Moreover, insight from the frontier molecular orbital (FMO) analysis disclosed that central acceptors are responsible for the charge transformation. The designed molecules were found with higher λmax values and lower transition energies than BDD-IN molecule due to stronger end-capped acceptors. Open circuit voltage (Voc) was observed in the higher range (1.54–1.78 V) in accordance with HOMOdonor–LUMOPC61BM by designed compounds when compared with BDD-IN (1.28 V). Similarly, lower reorganization energy values were exhibited by the designed compounds in the range of λe(0.00285–0.00370 Eh) and λh(0.00847–0.00802 Eh) than BDD-IN [λe(0.00700 Eh) and λh(0.00889 Eh)]. These measurements show that the designed compounds are promising candidates for incorporation into solar cell devices, which would benefit from better hole and electron mobility.

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Section: Resultsmentioning

confidence: 99%

Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

Khalid

Khan

Ahmed

et al. 2021

Sci Rep

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“…Calculations in the present report were carried out using Gaussian 09 W and GaussView 6.0 suit of program. Initially, optimization of the reference molecule was performed using different functionalities like Cam-B3LYP, MPW1PW91, M06-2X, B3LYP, ω97XRD, and HSEH1PBEλ along with the 6-31G(d,p) − level of DFT. Then, the absorption maxima of the reference molecule were computed in an organic solvent at the abovementioned level of DFT.…”

Section: Computational Methodologymentioning

confidence: 99%

Banana-Shaped Nonfullerene Acceptor Molecules for Highly Stable and Efficient Organic Solar Cells

et al. 2021

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We efficiently designed and theoretically characterized five (LE1–LE5) new nonfullerene acceptor (NFA) molecules for organic solar cell (OSC) applications. These designed molecules have great potential to further improve the power conversion efficiency (PCE) of OSC devices. The designing of these molecules has been done by incorporating various end-capped units on the reference molecule (CH1007) to further improve the photovoltaic performances of the materials. The theoretical characterization of these designed (LE1–LE5) materials has been carried out along with the reference (R) molecule to explore their structure–property relationship and photovoltaic and optoelectronic characteristics by various density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. Furthermore, narrower band gaps and highly red-shifted absorption behavior in contrast to R have been realized among all newly designed (LE1–LE5) materials. Therefore, these NFA materials can be efficiently applied to fabricate OSC devices after blending with any suitable band gap polymer (PTB7-Th) material. Our investigations have confirmed that the designed nonfullerene acceptors (NFAs) (LE1–LE5) could be suitable candidates to achieve excellent device performances and offer significant directions to design effective NFAs for efficient OSCs.

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“…In the current study, the external RE effect will be ignored and only the internal RE will be taken into consideration for evaluating the acceptor molecules’ performance for solar cells. The RE of an electron and a hole was theoretically computed by employing the following equations: − where E 0 , E ± , E 0 ± , and E ± 0 define the energy at the neutral state, the energy at the cation/anion state, the energy of exited state at the ground state geometry, and the neutral energy at the excited sate, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells

Haroon

Janjua

2021

Energy Fuels

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Integration of photovoltaics (PVs) into an agricultural framework, such as greenhouses, is known as “agrivoltaics”, which has recently emerged as a hot topic for research in order to enhance the food production. In this aspect, we have efficiently designed five new donor molecules (GH1 to GH5) for application in greenhouse cladding. These new molecules are based on the D–A−π–A framework, and this backbone has been quantum chemically designed by end-capped acceptor modification of the BTD-DTP3 molecule. The photo-physical, optoelectronic, and PV characteristics of these newly designed molecules have been computed with the aid of density functional theory (DFT) and time-dependent DFT approaches. Theoretically proposed molecules have disclosed good geometrical parameters such as a narrow band gap (E g = 3.82 to 4.12 eV) with a bathochromic shift in the visible region (λmax = 566 to 588 nm). Least values of binding, excitation, and reorganizational energies are observed for GH1 to GH5 molecules, which indicate that the designed molecules are potential candidates for high charge mobility with enhanced current charge density. Open-circuit voltage values are quite high (V oc = 2.20 to 2.32 V), and it suggests that the studied molecules can efficiently enhance the power conversion efficiency of greenhouse-integrated (GHI) solar cells. The outcomes of all the analyses advocate that the theoretically modeled molecules are potential candidates for highly stable GHI solar cell applications.

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Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

Cited by 93 publications

References 67 publications

Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

Banana-Shaped Nonfullerene Acceptor Molecules for Highly Stable and Efficient Organic Solar Cells

High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells

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