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3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations

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Abstract

In this study, we have performed a thorough examination of density functional theory (DFT) and time-dependent (TD) DFT to investigate the structural and optoelectronic properties of 3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule. The HOMO energy level of Ni-doped pentacene is − 6.17 eV wide, i.e., about 1.31 eV greater and more negative than pentacene. The bandgap of the pentacene considerable decreases from 2.20 eV to 1.32, 1.35 and 0.37 eV, for Mn, Zn and V-doped pentacene structures, respectively, which affords an efficient charge transfer from HOMO to LUMO. The HOMO–LUMO energy gap is higher (4.44 eV, for Ni-doped pentacene), implying that the kinetic energy is higher and high chemical reactivity. We have examined, additionally, the reactivity and absorption properties of individual undoped and 3d-transition metals-doped pentacene. Pentacene has the largest vertical ionization potential (6.18 eV), corresponding to the highest chemical stability. Our results suggest that the new 3d-transition metals-doped pentacene may significantly contribute to the efficiency of solar cells.

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Authors and Affiliations

  1. Department of Mathematics and Science Education, Nevşehir Hacı Bektaş Veli University, 50300, Nevşehir, Turkey

    İskender Muz

  2. Department of Energy System Engineering, Ankara Yıldırım Beyazıt University, 06170, Ankara, Turkey

    Fahrettin Göktaş

  3. Department of Electronics and Automation, Kırşehir Ahi Evran University, 40100, Kırşehir, Turkey

    Mustafa Kurban

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Muz, İ., Göktaş, F. & Kurban, M. 3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations. Theor Chem Acc 139, 23 (2020). https://doi.org/10.1007/s00214-020-2544-9

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