Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application

Saleem, Rabia; Farhat, Afifa; Khera, Rasheed Ahmad; Langer, Peter; Iqbal, Javed

doi:10.1016/j.comptc.2021.113154

Cited by 54 publications

(17 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The absorption profile (λ max ), oscillating strength ( f ), excitation energy ( E x ), and dipole moment (μ) estimate the ability of molecules to utilize solar energy efficiently to result in better CT. All the spectral data of investigated chromophores in the solvent phase and the gaseous phase are presented in Tables and respectively. Oscillating strength is the probability of transition and excitation energy is the energy required for transition, thus a high oscillating strength, a low excitation energy, and broader absorption at a higher molar absorption coefficient (λ max ) are expected to produce efficient ICT . The energy was calculated theoretically at the excited state time-dependent self-consistent field (TD-SCF) of all optimized chromophores ( SBDT-BDD and SBDT1–SBDT4 ) using density functional theory (DFT) theory with CAM-B3LYP/6-31G(d,p) in the gaseous phase and in the solvent phase using an integral equation formalism for the polarizable continuum model (IEFPCM) and chloroform as the solvent up to 20 excited states.…”

Section: Quantum Mechanical Descriptors (Highest Occupied Molecular O...mentioning

confidence: 99%

“…The red colored region is the region of the lowest potential (electrophilic or acceptor) that indicates the accumulation of positive charges in the molecule. Neutral sites in the molecules have zero potential and are green colored . All the designed molecules ( SBDT1 – SBDT4 ) including SBDT-BDD have a similar pattern of colors, red and yellow colors are present mainly on regions containing electronegative atoms such as sulfur of the thiophene group, nitrogen of cyanide and benzothiazole groups, as well as oxygen of the carbonyl group, thus highlighting the donor sites.…”

Section: Quantum Mechanical Descriptors (Highest Occupied Molecular O...mentioning

confidence: 99%

“…Oscillating strength is the probability of transition and excitation energy is the energy required for transition, thus a high oscillating strength, a low excitation energy, and broader absorption at a higher molar absorption coefficient (λ max ) are expected to produce efficient ICT. 22 The energy was calculated theoretically at the excited state time-dependent self-consistent field (TD-SCF) of all optimized chromophores (SBDT-BDD and SBDT1−SBDT4) using density functional theory (DFT) theory with CAM-B3LYP/6-31G(d,p) in the gaseous phase and in the solvent phase using an integral equation formalism for the polarizable continuum model (IEFPCM) and chloroform as the solvent up to 20 excited states. The first excitation S0→S1 contributes largely to HOMO−LUMO CT, having a high oscillating strength, hence it is interpreted here.…”

Section: Quantum Mechanical Descriptors (Highest Occupied Molecular O...mentioning

confidence: 99%

“…Neutral sites in the molecules have zero potential and are green colored. 22 All the designed molecules (SBDT1−SBDT4) including SBDT-BDD have a similar pattern of colors, red and yellow colors are present mainly on regions containing electronegative atoms such as sulfur of the thiophene group, nitrogen of cyanide and benzothiazole groups, as well as oxygen of the carbonyl group, thus highlighting the donor sites. The blue color is distributed on BDD acceptors, end-capped acceptors (except cyanides), and other regions containing methyl groups that indicate electron-deficient sites of the molecules.…”

Section: Density Of State Analysismentioning

confidence: 99%

“…There is an immediate need to optimize the optoelectronic properties of donors and acceptors to enhance the PCE of ASM-OSCs. End-group functionalization, side-chain engineering, central core modification, and π-bridge insertion are various techniques for the remodeling of small molecules. , A computational study of spectral, structural, and electronic properties of molecules provides an alternative approach to the experimental method to explore the potential of different molecules for commercial use as a photovoltaic material . In 2018, Huo and co-workers have developed an excellent small-molecule donor named SBDT-BDD exhibiting a unique dual-accepting unit A 1 –A 2 –D–A 2 –A 1 structure.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Tuning of a A–A–D–A–A-Type Small Molecule with Benzodithiophene as a Central Core with Efficient Photovoltaic Properties for Organic Solar Cells

et al. 2021

Self Cite

View full text Add to dashboard Cite

With the aim of upgrading the power conversion efficiency of organic solar cells (OSCs), four novel non-fullerene, A 1 −A 2 −D−A 2 −A 1 -type small molecules were designed that are derivatives of a recently synthesized molecule SBDT-BDD reported for its efficient properties in all-small-molecule OSCs (ASM-OSCs). Optoelectronic properties of the designed molecules were theoretically computed with a selected CAM-B3LYP functional accompanied by the 6-31G(d,p) basis set of density functional theory (DFT), and excited-state calculations were performed through the time-dependent self-consistent field. The parameters of all analyzed molecules describing the charge distribution (frontier molecular orbitals, density of states, molecular electrostatic potential), absorption properties (UV−vis absorption spectra), exciton dynamics (transition density matrix), electron−hole mobilities (reorganization energies), and exciton binding energies were computed and compared. All the designed molecules were found to be superior regarding the aforesaid properties to the reference molecule. Among all molecules, SBDT1 has the smallest band gap (3.88 eV) and the highest absorption maxima with broad absorption in the visible region. SBDT3 has the lowest binding energy (1.51 eV in chloroform solvent) ensuring easier and faster dissociation of excitons to produce free charge-carriers and has the highest open-circuit voltage (2.46 eV) with PC 61 BM as the acceptor. SBDT1 possesses the highest hole mobility because it has the lowest value of λ + (0.0148 eV), and SBDT4 exhibits the highest electron mobility because it has the lowest value of λ − (0.0146 eV). All the designed molecules are good candidates for ASM-OSCs owing to their superior and optimized properties.

show abstract

Section: Quantum Mechanical Descriptors (Highest Occupied Molecular O...mentioning

confidence: 99%

Section: Quantum Mechanical Descriptors (Highest Occupied Molecular O...mentioning

confidence: 99%

Section: Quantum Mechanical Descriptors (Highest Occupied Molecular O...mentioning

confidence: 99%

Section: Density Of State Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Tuning of a A–A–D–A–A-Type Small Molecule with Benzodithiophene as a Central Core with Efficient Photovoltaic Properties for Organic Solar Cells

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

Improving Optoelectronic Properties of Acceptor–Donor–Acceptor‐Type Non‐Fullerene Acceptors Containing Extended Fused Ring Donor Units for Efficient Organic Semiconductors

Salwa,

Adnan,

Irshad

et al. 2024

Energy Tech

View full text Add to dashboard Cite

Developing efficient small molecule‐based non‐fullerene acceptors (NFAs) has gained huge attention in fabricating high‐efficiency and stable organic solar cells (OSCs). Herein, we designed and characterized eight new NFAs for OSCs. To investigate the potential of these newly designed NFAs series (IBH1–IBH8) for OSCs, various advanced quantum chemical simulation approaches are used and compared with the synthetic reference molecule IBH–R. Due to the extended donor cores, the IBH1–IBH8 molecules possess strong intramolecular and intermolecular interactions, which helps improve the thin‐film surface crystallinity. Moreover, the designed IBH1–IBH8 molecules present improved UV–visible absorption, narrower bandgaps, lower excitation, and binding energies, and improved photovoltaic characteristics. Furthermore, the impact on the intrinsic properties such as transition density matrix, density of state, electrostatic potential, distribution of frontier molecular orbitals, and reorganizational energies of holes and electrons are estimated. Additionally, the charge‐transfer phenomenon by establishing a donor:acceptor blend (PTB7–Th:IBH4) is analyzed, their geometric analyses are studied, and a good charge‐shifting process is found at the donor:acceptor interface. With these results, we demonstrated the enhancements in the optoelectronic and photovoltaic characteristics of OSCs by performing a simple end‐capped modulation. Hence, these molecules are recommended for the development of efficient and cost‐effective OSCs.

show abstract

Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells

et al. 2021

Self Cite

View full text Add to dashboard Cite

A recently synthesized photoactive donor named uorinated thienyl substituted benzodithiophene (DRTB-FT), modi ed with four novel end capped acceptor molecules, have been investigated through different electrical, quantum and spectrochemical techniques for their enhanced electro-optical and photovoltaic properties. DRTB-FT was connected to 2-methylenemalononitrile (D-1), 2-methylene-3-oxobutanenitrile (D-2), 2-(2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene) malonitrile (D-3) and 3-methyl-5methylene-2thioxothiazolidin-4-one (D-4) as terminal acceptor moieties. The architectural D-1 and D-3 molecules owe reduced optical band gap of 2.45 and 2.28 eV bene ted from A-D-A con guration and have broaden maximum absorption band (λ max ) at 617 and 602 nm in polar organic solvent (chloroform). Reduced optical band gap set the ease for enhanced absorption. Reorganization energy of electron (λ e ) of D-3 molecule (0.00397 eV) was smaller amongst all which disclosed its greater mobility of conducting electrons (ICT). Larger values of dipole moment (µ) of D-1(5.939 Debye) and D-3 (3.661 Debye) molecules in comparison to R indicated greater solubilities of the targeted molecules. Among the tailored molecules, D-3 showed lowest binding energy of 0.25 eV in solvent phase and 0.08 eV in gaseous phase.The voltaic strength of designed molecules was examined with respect to fullerene derivative (PC 61 BM) which exposed that D-1 is the best choice for achieving higher PCE. TDM (transition density matrix), DOS (density of states) analysis and binding energies all were estimated at MPW1PW91/6-31G (d, p) level of DFT (density functional theory).

show abstract

Designing of small molecule non-fullerene acceptors with cyanobenzene core for photovoltaic application

Cited by 54 publications

References 41 publications

Tuning of a A–A–D–A–A-Type Small Molecule with Benzodithiophene as a Central Core with Efficient Photovoltaic Properties for Organic Solar Cells

Tuning of a A–A–D–A–A-Type Small Molecule with Benzodithiophene as a Central Core with Efficient Photovoltaic Properties for Organic Solar Cells

Improving Optoelectronic Properties of Acceptor–Donor–Acceptor‐Type Non‐Fullerene Acceptors Containing Extended Fused Ring Donor Units for Efficient Organic Semiconductors

Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells

Contact Info

Product

Resources

About