DFT molecular modeling of A2-D-A1-D-A2 type DF-PCIC based small molecules acceptors for organic photovoltaic cells

Sabir, Saliha; Hadia, N. M. A.; Iqbal, Javed; Mehmood, Rana Farhat; Akram, Sahar Javaid; Khan, Muhammad Imran; Shawky, Ahmed M.; Raheel, Muhmmad; Somaily, H.H.; Khera, Rasheed Ahmad

doi:10.1016/j.cplett.2022.140026

Cited by 22 publications

(10 citation statements)

References 71 publications

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“…Because a low interaction coefficient lowers the interaction between the excitons at the interface and as a result increases their transfer toward respective electrodes. 71 Overall, except for the slightly higher one of M4 , all the proposed molecules have a lower value for this parameter if compared to the reference.…”

Section: Resultsmentioning

confidence: 76%

“…86 For efficient charge movement, the designed acceptors are blended with relevant polymer donor material; PTB7-Th, which has a HUMO and LUMO of 5.20 eV and 3.59 eV. 71 This donor is excessively used in theoretical research to evaluate the computational V oc s. In this research, the values of V oc are examined by utilizing the LUMO level of designed molecules (assumed to be acceptors) and HOMO of donor material PTB7-Th, by utilizing the following equation: 87 where e is the charge on molecules, 0.3 is an empirical factor, and E defines energy levels of respective molecules' energy levels. The calculated V oc of M1–M5 and R vary in increasing order of R (1.61 V) < M5 (1.64 V) < M3 (1.67 V) < M2 (1.70 V) < M4 (1.72 V) < M1 (1.75 V) (Fig.…”

Section: Resultsmentioning

confidence: 99%

Section: Open-circuit Voltagementioning

confidence: 99%

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Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

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Section: Resultsmentioning

confidence: 76%

Section: Resultsmentioning

confidence: 99%

Section: Open-circuit Voltagementioning

confidence: 99%

See 1 more Smart Citation

Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

et al. 2023

Self Cite

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“…The E b is an interesting electronic character to determine the extent of exciton dissociation and columbic interactions betwixt charge carriers, which explain the photovoltaic effects of organic dyes. [ 79 ] The binding energy affects the efficiency of J sc and plays a pivotal role in determining the fill factor. The smaller values of E b generally allow for a high PCE [ 80 ] and ensure considerable luminous flux in the organic solar cells studied.…”

Section: Resultsmentioning

confidence: 99%

Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

Azaid

Kacimi

Alaqarbeh³

et al. 2023

Advcd Theory and Sims

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In this work, five novel D–Di–π–A molecules based on ethoxy donor moiety are designed from the reference molecule R to optimize the photovoltaic performance of dye‐sensitized solar cell (DSSC) systems. The geometrical, electronic, optical, and photovoltaic characteristics of the D1–D5 compounds are analyzed. D1–D5 show band gaps (Egap) in the range of 2.13–2.25 eV with the maximum absorption wavelength (λabs) in 427–451 nm. Charge transport characteristics are examined by employing frontier molecular orbitals and density of states. The transition density matrix is employed to predict the characteristics of the electronic excitation mechanisms and the localization of the electronic holes betwixt the donor and acceptor moieties. The data obtained indicate that adding the various auxiliary donors to dye (R) facilitate its electron injection and improve the impact of intramolecular charge‐transfer (ICT), which lead to a red‐shifted absorption. The open‐circuit voltage (Voc) data obtained from theoretical computations vary from 1.26 to 1.30 eV, while the data for the light harvesting efficiency range from 0.97 to 1.00. Indeed, this study may help chemists to synthesize efficient dyes for DSSC.

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“…31 , 32 . To investigate surface properties and functionality of a given structure one can calculate total dipole moment TDM; HOMO/LUMO band gap energy and mapping electrostatic potential (MESP) 33 – 35 .…”

Section: Introductionmentioning

confidence: 99%

Design and implementation of humidity sensor based on carbon nitride modified with graphene quantum dots

Morsy

Gomaa

Mokhtar

et al. 2023

Sci Rep

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Relative humidity (RH) is one of the most important factors that deserve intensive study because of its impact on many aspects of life. In this work humidity sensor based on carbon nitride / graphene quantum dots (g-C3N4/GQDs) nanocomposites have been developed. The structure, morphology and composition properties of the g-C3N4/GQDs were investigated and analyzed by XRD, HR-TEM, FTIR, UV–Vis, Raman, XPS and BET surface area. The average particle size of GQDs was estimated from XRD to be 5 nm and confirmed using HRTEM. The HRTEM images prove that the GQDs are attached to the external surface of the g-C3N4. The measured BET surface area was found to be 216 m2/g, 313 m2/g, and 545 m2/g for GQDs, g-C3N4, and g-C3N4/GQDs respectively. The d-spacing and crystallite size were estimated from XRD and HRTEM and found in a good matching. The humidity sensing behavior of g-C3N4/GQDs was measured in a wide span of humidity from 7% up to 97% RH under different testing frequencies. The obtained results demonstrate good reversibility and fast response/recovery time. The implemented sensor exhibits a great application prospect in humidity alarm devices, automatic diaper alarms, and breath analysis, which have advantages such as strong anti-interference capability, low cost, and easy to use.

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DFT molecular modeling of A2-D-A1-D-A2 type DF-PCIC based small molecules acceptors for organic photovoltaic cells

Cited by 22 publications

References 71 publications

Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

Design and implementation of humidity sensor based on carbon nitride modified with graphene quantum dots

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