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Butterfly-shaped hole transport materials with outstanding photovoltaic properties for organic solar cells

  • Mehboob, Muhammad Yasir1
  • Adnan, Muhammad2
  • Hussain, Riaz1
  • Farhad, Arshad2
  • Irshad, Zobia2
  • 1 University of Okara, Okara, 56300, Pakistan , Okara (Pakistan)
  • 2 Chosun University, Gwangju, 501-759, Republic of Korea , Gwangju (South Korea)
Published Article
Optical and Quantum Electronics
Springer US
Publication Date
Aug 14, 2021
DOI: 10.1007/s11082-021-03162-w
Springer Nature
  • Article


Recently, small molecule-based hole transport materials (SM-HTMs) drawing a tremendous attention from the scientific community to develop highly-efficient and stable organic solar cells (OSCs) devices. Because of this, scientists are interested to incorporate various kinds of modified SM-HTMs to further improve the photovoltaic performances of the solar cell devices. Herein, we adopted a unique and efficient approach to construct a better photovoltaic material according to our choice, by doing various end-capped and bridged-core modifications to further tune the photovoltaic and optoelectronic properties. For this, we specifically designed six new efficient butterflies shaped HTMs after successful molecular engineering on previously reported experimentally verified reference molecule R. All of these newly designed (FD1–FD6) HTMs were characterized theoretically by employing various density functional theory (DFT), and time-dependent-DFT approaches. The specific key features of HTMs such as, the alignment of frontier molecular orbitals (FMOs), absorption maxima, density of state (DOS), excitation and binding energy, reorganization energy, transition density matrix (TDMs), and open-circuit voltages (Voc) of these designed (FD1–FD6) materials were investigated theoretically. In addition, the theoretical characterizations of donor–acceptor (FD6-PC61BM) complex was also investigated to understand the charge transportation behavior in between donor and acceptor materials. The other all investigations revealed that our newly designed materials (FD1–FD6) are highly red-shifted with lower excitation and binding energies, and with narrower energy-gaps with great charge shifting ability as compared with reference molecule R. These theoretical characterizations for our newly molecular engineered (FD1–FD6) HTMs showed our efficient designing to further tune the photovoltaic and optoelectronic properties of the molecules. Therefore, FD1–FD6 are directed to experimentalist for future advances to fabricate highly efficient solar cells devices.Graphical abstract

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