In silico designing of efficient C-shape non-fullerene acceptor molecules having quinoid structure with remarkable photovoltaic properties for high-performance organic solar cells

Adnan, Muhammad; Mehboob, Muhammad Yasir; Hussain, Riaz; Irshad, Zobia

doi:10.1016/j.ijleo.2021.166839

Cited by 57 publications

(26 citation statements)

References 47 publications

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“…Global indices of reactivity such as electrophilicity index ( ɷ ), electronegativity ( X ), electron affinity ( EA ), global hardness ( η ), ionization potential ( IP ), global softness ( S ), and chemical potential ( μ ) are calculated by using frontier molecular orbitals energies. [ 31,46,57–64 ] These global indices of reactivity are calculated by using Equations –, and the results of these calculations are summarized in Table 2. Generally, the electron‐accepting nature of a compound is represented with positive values of electron affinity.…”

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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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 definite characterization of R and the newly designed ( LE1 – LE5 ) materials has been carried out at the B3LYP/6-31G(d,p) level of DFT to investigate their highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), − as depicted in Figure . The specifically formed positions and energies of these HOMO and LUMO levels showed a significant effect on the photovoltaic performances of the materials.…”

Section: Results and Discussionmentioning

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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“…The absorption maximum, oscillating strength ( f o ), excitation energy ( E x ), and major assignment between molecular orbitals are key parameters that judge the PV aspects of a solar cell. ,, Certain factors are important to measure the PV efficiency of a solar cell such as red-shifting with low value of E x and high f o with best charge shifting (HOMO → LUMO) always offering outstanding PV properties in a solar cell. As the present report is on designing effective molecules for GHI solar cells, absorption in the visible region is also an important factor for judging the PV properties of a molecule.…”

Section: Results and Discussionmentioning

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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In silico designing of efficient C-shape non-fullerene acceptor molecules having quinoid structure with remarkable photovoltaic properties for high-performance organic solar cells

Cited by 57 publications

References 47 publications

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

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

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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