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<p>By applying non-equilibrium green’s function (NEGF) formalism combined with density functional theory (DFT), this study aims to investigate and compare the electron transport properties of tetracene molecules anchored with C<sub>20</sub>, C<sub>24</sub> and C<sub>28</sub> fullerene molecules. The results indicate that tetracene molecule exhibits metallic behaviour with C<sub>20</sub> anchors, whereas C<sub>24</sub> and C<sub>28</sub> fullerenes, respectively, show semi-metallic and non-metallic nature. Various attributes such as transmission spectrum, density of states (DOS), molecular projected self-consistent Hamiltonian (MPSH) eigen states, conductance and current characteristics conclude that shifting of the molecular orbitals with variations in the bias voltage determines the current spectrum. The nonlinearity in the <i>I</i>–<i>V</i> curve and troughs in the <i>G</i>–<i>V</i> curve are attributed to the transitions seen in the active molecular orbitals, resulting in a variation in the HOMO–LUMO gap. Further, a multifunctional behaviour showing a clear negative differential resistance region with peak-to-valley current ratio of 1.70 and rectifying performance with a rectification ratio of 1.45 in the case of C<sub>20</sub>–tetracene–C<sub>20</sub> molecular junction is observed. These results will pave a new road map for developing versatile molecular devices with targeted properties.</p>

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Electron transport in fullerene-terminated tetracene molecular junction: a DFT study

  • 期刊论文

  • 发表日期：

    2025年4月1日

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  • Sukhdeep Kaur,
  • Rupendeep Kaur,
  • Saksham Chaudhary,
  • Rahul Sharma,
  • Khusveen Kaur

摘要

By applying non-equilibrium green’s function (NEGF) formalism combined with density functional theory (DFT), this study aims to investigate and compare the electron transport properties of tetracene molecules anchored with C20, C24 and C28 fullerene molecules. The results indicate that tetracene molecule exhibits metallic behaviour with C20 anchors, whereas C24 and C28 fullerenes, respectively, show semi-metallic and non-metallic nature. Various attributes such as transmission spectrum, density of states (DOS), molecular projected self-consistent Hamiltonian (MPSH) eigen states, conductance and current characteristics conclude that shifting of the molecular orbitals with variations in the bias voltage determines the current spectrum. The nonlinearity in the I–V curve and troughs in the G–V curve are attributed to the transitions seen in the active molecular orbitals, resulting in a variation in the HOMO–LUMO gap. Further, a multifunctional behaviour showing a clear negative differential resistance region with peak-to-valley current ratio of 1.70 and rectifying performance with a rectification ratio of 1.45 in the case of C20–tetracene–C20 molecular junction is observed. These results will pave a new road map for developing versatile molecular devices with targeted properties.