Influences of donor/acceptor ratio on the optical and electrical properties of the D/A alternating model oligomers: A density functional theory study

Zheng, Hao; Zhao, Yang; Song, Ming‐Xing; Wang, Jin; Chen, Liqiao; Sun, Lei; Bai, Fu‐Quan

doi:10.1016/j.saa.2018.03.067

Cited by 2 publications

(3 citation statements)

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“…The combination of the theory and the basis set was used because they were previously shown to predict with reasonable accuracy the frontier orbitals and energies of π-conjugated thiophene oligomers. 32,33 Plots of the electron density for the HOMOs and LUMOs for the di-block oligomers are shown in Fig. 2b and d, and the calculated orbital energies are displayed in the diagram in Fig.…”

Section: Resultsmentioning

confidence: 99%

Photophysics and charge transfer in oligo(thiophene) based conjugated diblock oligomers

Gobeze¹,

Jagadesan²,

Schanze³

2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Photophysics and charge transfer in oligo(thiophene) based conjugated diblock oligomers

Gobeze¹,

Jagadesan²,

Schanze³

2023

Phys. Chem. Chem. Phys.

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“…Additionally, it can help the molecules attain better generation of free electrons and free holes through lowered ionization potential and electron affinity values. 27…”

Section: Introductionmentioning

confidence: 99%

“…This increased ratio could help in better charge transfer and broader absorption spectra in the visible region. Additionally, it can help the molecules attain better generation of free electrons and free holes through lowered ionization potential and electron affinity values …”

Section: Introductionmentioning

confidence: 99%

Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells

Rehman,

Waqas,

Imran

et al. 2023

ACS Omega

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In this quantum approach, by adding bridge/π-spacer fragments between the donor and acceptor parts of a newly constructed DF-PCIC (A–D–A type) molecule, it is the aim to improve the photovoltaic characteristics of organic solar cells (OSCs). After π-spacer insertion into the reference molecule (DF-R), six new molecules (DF-M1 to DF-M6) were designed. The optoelectronic attributes of newly inspected molecules were theoretically calculated using MPW1PW91/6-31G(d,p) level of theory. All newly proposed molecules possessed a lower band gap (E g), a higher value of absorption, lower reorganization energy, greater dipole moment, and lower energies of excitations than the DF-R molecule. The frontier molecular orbital study proclaimed that the DF-M1 molecule has the lowest band gap of 1.62 eV in comparison to the 2.41 eV value of DF-R. Absorption properties represented that DF-M1 and DF-M2 molecules show the highest absorption values of up to 1006 and 1004 nm, respectively, in the near-infrared region. Regarding the reorganization energy, DF-M2 has the lowest value of λe (0.0683896 eV) and the lowest value of λh (0.1566471 eV). DF-M2 and DF-M5 manifested greater dipole moments with the values of 5.514665 and 7.143434 D, respectively. The open circuit voltage (V OC) of all the acceptors was calculated with J61, a donor complex. DF-M4 and DF-M6 molecules showed higher values of V OC and fill factor than the DF-R molecule. Based on the given results, it was supposed that all the newly presented molecules might prove themselves to be better than the reference and thus might be of great interest to experimentalists. Thus, they are suggested to be used to develop proficient OSC devices with improved photovoltaic prospects in the near future.

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Influences of donor/acceptor ratio on the optical and electrical properties of the D/A alternating model oligomers: A density functional theory study

Cited by 2 publications

References 67 publications

Photophysics and charge transfer in oligo(thiophene) based conjugated diblock oligomers

Photophysics and charge transfer in oligo(thiophene) based conjugated diblock oligomers

Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells

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