Design, computational screening and synthesis of novel non-peripherally tetra hexylthio-substituted phthalocyanines as bulk heterojunction solar cell materials

Ari, Meral; Kanat, Zeliha; Dinçer, Hatice

doi:10.1016/j.solener.2016.04.041

Cited by 10 publications

(2 citation statements)

References 52 publications

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“…Nevertheless, there are various studies in the literature that implement the Scharber method to find theoretical maximum V oc . [77][78][79] 5, the use of X/DTPn and X/CPDP donor fragments without a bis-thiophene linkage is not recommended. In contrast, X/CPTz and BDT1/2 have shown sufficient donor moiety performance, with or without the bis-thiophene linkage.…”

Section: Choice Of Potentially Useful Organic Semiconductorsmentioning

confidence: 99%

Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study

Turan

Kucur

Kahraman

et al. 2018

Phys. Chem. Chem. Phys.

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80 different push-pull type organic chromophores which possess Donor-Acceptor (D-A) and Donor-Thiophene-Acceptor-Thiophene (D-T-A-T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level. The introduction of thiophene (T) in the chain has allowed us to monitor the effect of π-spacers. Benchmark studies on the methodology have been carried out to predict the HOMO and LUMO energies and optical band gaps of the D-A systems accurately. The HOMO and LUMO energies and transition dipoles are seen to converge for tetrameric oligomers, and the latter have been used as optimal chain length to evaluate various geometrical and optoelectronic properties such as bond length alternations, distortion energies, frontier molecular orbital energies, reorganization energies and excited-state vertical transition of the oligomers. Careful analysis of our findings has allowed us to propose potential donor-acceptor couples to be used in organic photovoltaic cells.

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Section: Choice Of Potentially Useful Organic Semiconductorsmentioning

confidence: 99%

Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study

Turan

Kucur

Kahraman

et al. 2018

Phys. Chem. Chem. Phys.

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“…The world′s energy is facing two major problems: one is the fact that the non renewable energy reserves are increasingly reduced, which cannot be recovered in short time; another is the burning of fossil fuels, coal and oil, which will cause serious environmental pollution. Solar energy is really clean and inexhaustible energy . According to the reports, the solar radiation energy to earth′s surface is about 1.8×10 18 kW/h per year .…”

Section: Introductionmentioning

confidence: 99%

A DFT Study of the Structures and Photoelectric Properties of Benzodithiophene‐Based Molecules by Replacing Sulfur with a Variety of Heteroatoms (O, N, P, Si, Se)

Song

et al. 2017

ChemistrySelect

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The sulfur atoms on TIB were replaced by oxygen, nitrogen, phosphorus, silicon and selenium atoms to design a serial of new molecules. The bond lengths, dihedral angles, energy levels and energy gaps, ionization potentials, electron affinities, frontier molecular orbitals, absorption and fluorescence spectrums, reorganization energies and charge transfer rates of all molecules were calculated with density functional theory and the time‐dependent density functional theory methods. The results indicated that the structure and photoelectric properties of TIB have obvious changes after atoms substitution. Both sides of the structures of the designed molecules are distorted obviously. The energy levels, energy gaps, ionization potentials and electron affinities, adsorption and fluorescence spectrums, charge transfer and recombination rates of TIB−P and TIB−Si are better than that of other molecules. It is found that proper atoms substitution can effectively improve the photoelectric properties.

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A rigid planar low band gap polymer PTTDPP-DT-DTT for heterojunction solar cell: a study of density functional theory

Wang

Song

et al. 2018

Theor Chem Acc

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Design, computational screening and synthesis of novel non-peripherally tetra hexylthio-substituted phthalocyanines as bulk heterojunction solar cell materials

Cited by 10 publications

References 52 publications

Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study

Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study

A DFT Study of the Structures and Photoelectric Properties of Benzodithiophene‐Based Molecules by Replacing Sulfur with a Variety of Heteroatoms (O, N, P, Si, Se)

A rigid planar low band gap polymer PTTDPP-DT-DTT for heterojunction solar cell: a study of density functional theory

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