• Stevan Armaković University of Novi Sad, Faculty of Sciences, Department of Physics, Trg Dositeja Obradovića 4, Novi Sad, Serbia
  • Sanja J. Armaković University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Trg Dositeja Obradovića 3, Novi Sad, Serbia
  • Svetlana S. Pelemiš University of East Sarajevo, Faculty of Technology, Zvornik, Karakaj bb, Zvornik, Republic of Srpska
  • Blanka Škipina University of Banja Luka, Faculty of Technology, Banja Luka, Vojvode Stepe Stepanovića 73, Republic of Srpska
  • Igor Hut University of Belgrade,, Department of Biomedical Engineering, Faculty of Mechanical Engineering, Kraljice Marije 16, Belgrade, Serbia



We have investigated transport properties of higher acenes pentacene and hexacene and compared it with the transport properties of their BN analogues. Charge hopping from one structure to another was investigated through calculations of reorganization energies based on DFT and Marcus semiempiric approach, while the investigation of charge transport along the investigated structures was based on DFT calculations and non-equilibrium Green's function (NEGF) method. Attention was also paid to the energy separation between the lowest excited singlet (S1) and triplet (T1) state, which is quantity that is important for the field of thermally activated delayed fluorescence (TADF). The obtained results indicate that both groups of investigated structures have certain advantages and drawbacks. According to the reorganization energies and I-V characteristics, pentacene and hexacene have better properties, while from the aspect of TADF, BN analogues of pentacene and hexacene have better properties.


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