Designing of non-fullerene 3D star-shaped acceptors for organic solar cells

  • Muhammad Ans
  • Javed IqbalEmail author
  • Bertil Eliasson
  • Muhammad Jawwad Saif
  • Hafiz Muhammad Asif Javed
  • Khurshid Ayub
Original Paper


The design and fabrication of solar cells have recently witnessed the exploration of non-fullerene-based acceptor molecules for higher efficiency. In this study, the optical and electronic properties of four new three-dimensional (3D) star-shaped acceptor molecules (M1, M2, M3, and M4) are evaluated for use as acceptor molecules in organic solar cells. These molecules contain a triphenylamine donor core with diketopyrrolopyrrole acceptor arms linked via a thiophene bridge unit. Molecules M1–M4 are characterized by different end-capped acceptor moieties, including 2-(5-methylene-6-oxo-5,6-dihydrocyclopenta-b-thiophen-4-ylidene)malononitrile (M1), 2-(2-methylene-3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (M2), 2-(5-methyl-2-methylene-3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (M3), and 3-methyl-5-methylnene-thioxothiazolidin-4-one (M4). The properties of the newly designed molecules were compared with a well-known reference compound R, which was recently reported as an excellent acceptor molecule for organic solar cells. Molecules M1–M4 exhibit suitable frontier molecular orbital patterns for charge mobility. M2 shows maximum absorption (λmax) at 846.8 nm in dichloromethane solvent, which is ideal for the design of transparent solar cells. A strong electron withdrawing end-capped acceptor causes a red shift in absorption spectra. All molecules are excellent for hole mobility due to a lower value of λh compared to the reference R.

Graphical abstract

Here, we have designed four new triphenylamine-based three-dimensional star-shaped electron acceptors with different electron withdrawing end-capped acceptor moieties, namely M1, M2, M3, and M4) for opto-electronic properties of organic solar cells. The designed star-shaped acceptor molecules show excellent optoelectronic properties with respect to reference compound R.


Diketopyrrolopyrrole Triphenylamine Non-fullerene acceptor Density functional theory Open circuit voltages Density of states 



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 Punjab Bio-energy Institute (PBI), University of Agriculture Faisalabad (UAF).

Supplementary material

894_2019_3992_MOESM1_ESM.docx (36 kb)
ESM 1 (DOCX 36 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of Agriculture FaisalabadFaisalabadPakistan
  2. 2.Punjab Bio-energy InstituteUniversity of AgricultureFaisalabadPakistan
  3. 3.Department of ChemistryUmeå UniversityUmeåSweden
  4. 4.Department of Applied ChemistryGovernment College UniversityFaisalabadPakistan
  5. 5.Department of PhysicsUniversity of Agriculture FaisalabadFaisalabadPakistan
  6. 6.Department of ChemistryCOMSAT University IslamabadAbbottabadPakistan

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