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Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells

  • , EMAIL logo , , , , , und EMAIL logo
Veröffentlicht/Copyright: 23. Dezember 2016
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 231 Heft 6

Abstract

Geometrical parameters, electronic structures and photophysical properties of three new triphenylamine (TPA) and diphenylamine (DPA) based electron donor materials M1 M3 (for organic solar cells) have been investigated through density functional theory (DFT) methods at the B3LYP/6-31G(d) level of the theory. TPA and DPA are used as donor moieties due to their electron donating ability while benzothiazole, cyanide and cyanomethylacetate (CMA) moieties have been taken as acceptor moieties. The time dependent-DFT (TD-DFT) method has been employed [TD-B3LYP/6-31G (d)] for the computation of excited state properties in the gas phase and in solvent (chloroform). The polarization continuum model is applied for calculations in the solvent phase. The designed molecules exhibited broad absorption in the visible and near infra-red region of spectrum with respect to a reference molecule “R” of a similar class of compounds. Based on reorganization energies calculations, these materials could act as excellent hole transport materials.

Keywords: DFT; donor materials; hole transport; organic solar cells

Acknowledgements

The computations/simulations/[SIMILAR] were performed on resources provided by the Swedish National Infrastructure for Computing (SNIC) at Umeå University, 901 87, Umeå, Sweden. The authors acknowledge the financial and technical support from University of Agriculture Faisalabad (UAF), COMSATS Institute of Information Technology (CIIT) Abbottabad and Higher Education Commission (HEC) of Pakistan (Grant # 1899, 2469 and 2981).

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Supplemental Material:

The online version of this article (DOI: https://doi.org/10.1515/zpch-2016-0790) offers supplementary material, available to authorized users.

Received: 2016-4-15
Accepted: 2016-10-30
Published Online: 2016-12-23
Published in Print: 2017-6-27

©2017 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Influence of Chemical Structure and Temperature on Oxygen Reduction Reaction and Transport in Ionic Liquids
  3. Entropy-Controlled Cu(II)-Catalyzed Oxidation of N-Acetyl-L-Cysteine by Methylene Blue in Acidic Medium
  4. Probing Inclusion Complex Formation of Amantadine Hydrochloride with 18-Crown-6 in Methanol by Physicochemical Approach
  5. Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells
  6. Corrosion and Corrosion Inhibition of Aluminum Alloys A5052 and A5754 in Sulfuric Acid Solutions by Some Inorganic Inhibitors
  7. Microstructure and Corrosion Behavior of Electrodeposited NiCo, NiZn and NiCu Nanocrystalline Coatings in Alkaline Solution
  8. Corrosion Control of Cu-10Al-10Ni and Cu-10Al-10Zn Alloys in Seawater Environment by Some Ethoxylated Tolyltriazole Derivatives
https://doi.org/10.1515/zpch-2016-0790
Schlagwörter für diesen Artikel
DFT; donor materials; hole transport; organic solar cells

Artikel in diesem Heft

  1. Frontmatter
  2. Influence of Chemical Structure and Temperature on Oxygen Reduction Reaction and Transport in Ionic Liquids
  3. Entropy-Controlled Cu(II)-Catalyzed Oxidation of N-Acetyl-L-Cysteine by Methylene Blue in Acidic Medium
  4. Probing Inclusion Complex Formation of Amantadine Hydrochloride with 18-Crown-6 in Methanol by Physicochemical Approach
  5. Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells
  6. Corrosion and Corrosion Inhibition of Aluminum Alloys A5052 and A5754 in Sulfuric Acid Solutions by Some Inorganic Inhibitors
  7. Microstructure and Corrosion Behavior of Electrodeposited NiCo, NiZn and NiCu Nanocrystalline Coatings in Alkaline Solution
  8. Corrosion Control of Cu-10Al-10Ni and Cu-10Al-10Zn Alloys in Seawater Environment by Some Ethoxylated Tolyltriazole Derivatives
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