Tuning the optoelectronic properties of dibenzochrysene (DBC) based small molecules for organic solar cells

Sharif, Arooba; Jabeen, Sobia; Iqbal, Saleem; Iqbal, Javed

doi:10.1016/j.mssp.2021.105689

Cited by 47 publications

(26 citation statements)

References 40 publications

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“…Acceptors with higher transfer integral generally shows higher charge mobility. [ 42–44 ] Transfer integral is calculated using following equation [ 45,46 ] :

t_{e} goodbreak= \frac{1}{2} ((), E_{L + 1} goodbreak- E_{L}) \Rightarrow

Here, L is LUMO. Small molecule acceptors with halogen at terminal building block have showed higher transfer integral.…”

Section: Resultsmentioning

confidence: 99%

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Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Alwadai

Elqahtani

Khan

et al. 2022

J of Physical Organic Chem

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Indeed, structural and electronic behavior of organic semiconductors control their performance for organic solar cells. To attain the higher performance a deeper understanding of materials is required. Here, multi-scale computational modeling is used to study the effect of structural variation on the halogen substitution. Quantum chemical calculations, molecular dynamics simulations and machine learning are used. Halogens are introduced at the terminal position of electron-acceptors and their electronic properties are further examined. Quantum chemical analysis has shown that fluorinated and chlorinated acceptors have lower exciton binding energy, higher transfer integral, and lower reorganization energy; suggesting that these acceptors are better than others. Moreover, the power conversion efficiency of newly designed acceptor materials is also predicted through already trained machine learning models. Fluorinated and chlorinated acceptors showed higher PCE, but the difference is not very large as compared with other acceptors. Further, the mixing behavior of the designed acceptors with the polymer donor PBDB-T is investigated using the Florgy-Huggins parameter. The molecular packing of donor and acceptor molecules is studied using radial distribution function. Fluorinated and chlorinated acceptors showed lower Florgy-Huggins parameter and free energy of mixing. We believe that multiscale modeling has the potential to explore various electronic and photovoltaic aspects of organic semiconductors even before synthesis.

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“…Acceptors with higher transfer integral generally shows higher charge mobility. [ 42–44 ] Transfer integral is calculated using following equation [ 45,46 ] :

t_{e} goodbreak= \frac{1}{2} ((), E_{L + 1} goodbreak- E_{L}) \Rightarrow

Here, L is LUMO. Small molecule acceptors with halogen at terminal building block have showed higher transfer integral.…”

Section: Resultsmentioning

confidence: 99%

“…Acceptors with higher transfer integral generally shows higher charge mobility. [42][43][44] Transfer integral is calculated using following equation [45,46] :…”

Section: Reorganization Energy and Transfer Integralmentioning

confidence: 99%

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Alwadai

Elqahtani

Khan

et al. 2022

J of Physical Organic Chem

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“…Insights into charge transfer efficiency are revealed by the smooth morphology of the thin film, which is the distinctive trait of effective OSCs. 52 , 53 …”

Section: Resultsmentioning

confidence: 99%

“…The HOMO and LUMO of the donor and acceptor, respectively, have been taken into account to evaluate the PCE. 53 To calculate V OC , the optimal chosen functional was used. Equation 15 is used to analyze V OC of OSCs statistically.…”

Section: Resultsmentioning

confidence: 99%

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Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

et al. 2021

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This quantum mechanical study focuses on the designing of twelve (MPAM1–MPAM12) bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility for perovskite solar cells (PSCs). MPAM1–MPAM6 have been designed by the substitution of thiophene-bridged end-capped acceptors on both side terminals of reference ( MPAR). MPAM7–MPAM12 are tailored by adopting the same tactic on one side terminal only. MPW1PW91/6-311G (d,p) has been employed for all computational simulations. MPAM12 revealed the highest λ max at 639 nm in dichloromethane (DCM) solvent with the lowest E g of 1.78 eV and dipole moment (20.74 D) in the solvent phase, showing excellent miscibility as compared to the reference. All designed chromophores (MPAM1–MPAM12) demonstrated higher estimated V OC and power conversion efficiency (PCE) when compared to MPAR , suggesting their prominent operational efficiency. Among all, MPAM4 manifested the highest PCE (47.86%). MPAM2 portrayed the highest electron mobility (0.0041573 eV) and MPAM3 exhibited the highest hole mobility (0.0047178 eV). The outcomes highlight the adequacy of the planned strategies, paving a new route for the development of small-molecule HTMs for PSCs and donor contributors for OSCs.

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Theoretical Insights into the Effect of Conjugated Cores on Optical and Photovoltaic Properties of Small Molecule Acceptors for Organic Solar Cells

Yin,

Cai,

Wang

et al. 2023

ChemistrySelect

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The research of organic photovoltaic materials based on small molecules is receiving high attention from researchers of organic solar cells (OSCs) to continuously improve their power conversion efficiency (PCE). To enhance the PCE, we have designed four small molecule acceptors P3–P6 based on reported IDT(TCV)2 (P1) and IDTT(TCV)2 (P2), with different central aromatic fused rings, and tricyanoethylene (TCV) as the terminal acceptor unit. The ground‐state properties, excited‐state properties and photovoltaic properties of donor/acceptor blends are calculated by density functional theory and time‐dependent density functional theory. Also, the relationship between their photoelectric and structural properties has been discussed. The calculation results show that P5 and P6 can simultaneously increase open‐circuit voltages (Voc), fill‐factors (FF), and short circuit current (Jsc) due to their high lowest unoccupied molecular orbital, small energy gap and high charge collection efficiency. In terms of charge‐transfer mechanism, PTB7‐Th/P1–P6 can generate CT states through direct excitation and hot exciton, meanwhile there exist more opportunities of producing CT states via intermolecular electric field mechanism. Our results will provide theoretical guidance for further designing and synthesizing of acceptors to improve the performance of OSCs.

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Tuning the optoelectronic properties of dibenzochrysene (DBC) based small molecules for organic solar cells

Cited by 47 publications

References 40 publications

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

Theoretical Insights into the Effect of Conjugated Cores on Optical and Photovoltaic Properties of Small Molecule Acceptors for Organic Solar Cells

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