Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications

Jin, Ruifa; Zhang, Xinhao; Xin, Jingfan; Xiao, Wenmin

doi:10.1007/s00894-023-05680-8

Cited by 6 publications

(2 citation statements)

References 66 publications

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“…In order to choose a suitable function for the current investigation, a benchmark study between the experimental and DFT values of λ max of the reference compound ( BDIDR1 ) was conducted. For this purpose, first of all, BDIDR1 was optimized at various levels, such as B3LYP, CAM-B3LYP, MPW1PW91, M06, and M06-2X, with a 6-31G(d,p) basis set − in chloroform. According to a literature survey, the 6-31G(d,p) basis set is used for investigating the photovoltaic and optoelectronic parameters of organic solar cells .…”

Section: Methodsmentioning

confidence: 99%

Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells

Khalid,

Sagir,

Zahid

et al. 2024

Ind. Eng. Chem. Res.

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Currently, the development of efficient photovoltaic materials is accelerated by the use of fullerene-free small molecular acceptors. Therefore, we designed and studied the optoelectronic characteristics of eight new A 1 -D-A 2 -D-A 1 configured benzothiazole-based molecules (BDIDZ2−BDIDZ9), obtained by the structural modification of the reference molecule (BDIDR1) with various acceptors. The M06/6-31G(d,p) functional was selected through a benchmarked study using DFT and the experimental UV−vis values of BDIDR1. Various parameters, like transition density matrix (TDM), frontier molecular orbitals (FMOs), binding energy (Eb), open-circuit voltage (V oc ), reorganization energies (RE) for holes and electrons, and density of states (DOS), were used to understand the optoelectronic properties of the designed compounds. Structural tailoring via the modification of terminal acceptors minimized the energy gap and shifted the absorption spectra toward redshift (752.37−778.89 nm), resulting in an enhanced charge transfer toward the LUMO from the HOMO. Moreover, the open-circuit voltage was calculated by HOMO PBDB-T −LUMO acceptor and compared with the parent chromophore. All of the derivatives showed a relatively higher opencircuit value. The lower reorganization energies in the holes and electrons suggested a higher rate of charge mobility. Interestingly, all of the modified chromophores displayed a better optoelectronic response than the reference molecule. The above-mentioned results indicate that molecular engineering with benzothiophene acceptors improves the photovoltaic response of nonfullerene chromophores and encourages experimentalists to develop high-efficacy photovoltaic devices.

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Section: Methodsmentioning

confidence: 99%

Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells

Khalid,

Sagir,

Zahid

et al. 2024

Ind. Eng. Chem. Res.

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“…[1][2][3] Within the realm of material science, the modulating of the energy gap is not only a focal point of theoretical research but also crucial for transformative technological advancements through material property regulation. [4][5][6][7] Acquiring the modulation strategy of the energy gap provides a foundation for various key areas such as efficient catalysts, [8][9][10] novel semiconductors/superconductors, 11,12 high-performance photovoltaic materials, [13][14][15] advanced electronic devices, 16 and optical instruments. 17 Therefore, the exploration of rational approaches to adjusting energy levels has gradually become a central topic in materials science.…”

Section: Introductionmentioning

confidence: 99%

Regulating effect of the halogen atoms on the cofacial dinuclear Schiff base complexes: Synthesis, spectroscopy, electrochemistry, and DFT calculations

Huang,

Jiao,

Yang

et al. 2024

Applied Organom Chemis

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The present study reports the synthesis and characterization of two new halogenated Schiff base copper (II) derivatives, namely [CuII2(3‐Cl‐Salmphen)2] (Cu‐Cl‐Salmphen) and [CuII2(3‐Br‐Salmphen)2] (Cu‐Br‐Salmphen), which were characterized by UV–Vis, FT‐IR, 1H‐NMR, and 13C‐NMR spectroscopy. Single crystal structural analysis revealed that each complex contains two crystallography independent, distorted copper centers, where each Cu center exhibits the same coordination environment with N2O2 donor atoms from two different ligands. To investigate the substitution effect of halogen atoms on the properties of the complexes, the non‐halogenated isomer [CuII2(H‐Salmphen)2] (Cu‐H‐Salmphen) was introduced for comparison. The differences between the halogenated and the non‐halogenated analogues were compared through spectroscopic, electrochemical, DFT, and TD‐DFT theoretical calculations. The optical experimental results indicated that the introduction of halogen atoms decreased the energy gap between the ground and excited states, leading to enhanced optical absorption capabilities of the compounds. Electrochemical tests showed that the halogenated analogues exhibited better electrochemical performance, and with the increase in an atomic number of the halogen atoms, the compounds displayed a gradual increase in cyclic voltammetry peak areas, diffusion coefficients, and conductivities. Theoretical calculations revealed that the introduction of halogen atoms simultaneously expanded the conjugated area of the molecules, decreased the HOMO‐LUMO energy levels of the complexes, and strengthened the intramolecular interactions. Furthermore, the potential mechanism of the tuning effect of halogen atoms on the charge transfer process was proposed.

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Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells

EL Mhamedi,

EL Malki,

EL Karkri

et al. 2023

J Mol Model

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Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications

Cited by 6 publications

References 66 publications

Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells

Theoretical Expedition for Enhancing Photovoltaic Performance: DFT Investigation of Benzo[c][1,2,5] thiadiazole-Based Scaffolds for Organic Solar Cells

Regulating effect of the halogen atoms on the cofacial dinuclear Schiff base complexes: Synthesis, spectroscopy, electrochemistry, and DFT calculations

Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells

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