Novel donor-acceptor non-fullerene metal-organic solar cells: A first DFT and TD-DFT study

Belverdi, Ali Rezaei; Jamshidi, Mohammad; Rezaei, Omid

doi:10.1016/j.physb.2018.05.003

Cited by 17 publications

(7 citation statements)

References 30 publications

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“…Although the HOMO and LUMO energy levels estimated from DFT calculations are different from those obtained from experiments, 55 the theoretical values can still serve as an important reference for the OSC research. 56 The energy levels and frontier molecular orbitals of Phases A and B are shown in Fig. 3.…”

Section: Resultsmentioning

confidence: 99%

Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations

et al. 2023

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Section: Resultsmentioning

confidence: 99%

Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations

et al. 2023

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“…The charge difference densities (CDD) are analyzed and calculated in order to make the electron transfer processes of the NFAs and between donors and acceptors clearer and more intuitive [58]. As shown in Figure S1, for the NFAs IF-TN and IDT-TN, and donor PBDB-T, it can be seen that there are more electrons localized on the structures of electron-donating IDT core units of the NFA IDT-TN.…”

Section: Resultsmentioning

confidence: 99%

Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs

Qiu

Zhao

et al. 2019

Polymers

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As electron acceptors, non-fullerene molecules can overcome the shortcomings of fullerenes and their derivatives (such as high cost, poor co-solubility, and weak light absorption). The photoelectric properties of two potential non-fullerene polymer solar cells (PSCs) PBDB-T:IF-TN (PB:IF) and PBDB-T:IDT-TN (PB:IDT) are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Based on the optimized structure of the ground state, the effects of the electron donor (D) and electron acceptor (A) (D/A) interfaces PBDB-T/IF-TN (PB/IF) and PBDB-T/IDT-TN (PB/IDT) are studied by a quantum-chemical method (QM) and Marcus theory. Firstly, for two non-fullerene acceptors (NFAs) IF-TN and IDT-TN, the NFA IDT-TN has better optical absorption ability and better electron transport ability than IF-TN. Secondly, for the D/A interfaces PB/IF and PB/IDT, they both have high optical absorption and electron transfer abilities, and PB/IDT has better optical absorption and lower exciton binding energy. Finally, some important parameters (open-circuit voltage, voltage loss, fill factor, and power conversion efficiency) are calculated and simulated by establishing the theoretical model. From the above analysis, the results show that the non-fullerene PSC PB:IDT has better photoelectric characteristics than PB:IF.

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“…108 It can be concluded that our newly designed molecules have potential to ace as efficient acceptors in interlayer. 109 The complex formed by the combination of PTB7 and TP8 is displayed in Figure 10, which clearly indicates the phenomenon of charge transfer in complex PTB7/TP8. Besides the HOMO and LUMO concentration over donor and acceptor regions, respectively, the orientation of PTB7/TP8 is also important in charge transfer investigations.…”

Section: Charge Transfer Investigationsmentioning

confidence: 89%

Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

Sadiq,

Khera,

Tawfeek

et al. 2024

J of Physical Organic Chem

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The field of organic solar cells has witnessed notable advancements in the past few years, mostly due to the development of novel materials for the active layer. The current investigations reveal the potential of nine previously unexplored molecules (TP1–TP9) designed by end group modification of TPT4F molecule. These molecules were investigated at MPW1PW91/6‐31G (d, p) with DFT and TD‐DFT approach to study the various photovoltaic and geometrical parameters. The results obtained through computations indicated improvement in the investigated parameters. The terminal group modification shifted the absorption maximum towards longer wavelength in the UV‐visible region. Highly conjugated modified acceptors reduced the band gap. The lower excitation energies increased the rate of charge transfer. The designed molecules showed improved excited state lifetime in comparison to the reference. The open circuit voltage was determined using the PTB7 polymer, which exhibited a noticeable improvement, especially in TP1 (1.70 eV), TP3 (1.75 eV), TP4 (1.68 eV), TP6 (1.85 eV), and TP7 (1.75 eV) when compared with reference (1.59 eV). Moreover, charge transfer investigations of designed molecules with PTB7 complex were performed by analyzing the concentration of charge transfer over molecular orbitals, that is, HOMO to LUMO. All of the preceding investigations targeted to achieve high‐efficiency organic cells reveal that the altered molecules can be considered effective candidates to tackle future energy problems.

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Novel donor-acceptor non-fullerene metal-organic solar cells: A first DFT and TD-DFT study

Cited by 17 publications

References 30 publications

Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations

Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations

Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs

Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

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