@article{Mohammed_Al-Owaedi_Najeeb_2024, title={Innovative Applications of Rotaxane-Based Molecular Junctions in Electronics and Optoelectronics}, volume={18}, url={https://oiccpress.com/journal-of-theoretical-and-applied-physics/article/innovative-applications-of-rotaxane-based-molecular-junctions-in-electronics-and-optoelectronics/}, DOI={10.57647/j.jtap.2024.1804.55}, abstractNote={This study examines the effect of aromatic ring numbers on electronic and transport properties in rotaxane molecular junctions using density functional theory (DFT) calculations. Five rotaxane molecules (R-1 to R-5) with varying ring counts (1 to 5) and 149 (R-1) to 422 (R-5) atoms. Our results showed that the ring count significantly influenced properties like as band gap, fermi energy, binding energy and so on. The HOMO-LUMO gap decreased from -1.14 eV to -1.05 eV for R-1 and R-5 respectively which indicating improved conductivity. Electron transfer increased from 1.6×10⁻⁴ in R-1 structure to 2.3×10⁻³ in R-5 from transmission coefficient and the impact of ring count was consistent across different temperatures. Electrical conductance (G/G₀) followed a similar trend, increasing from 1.5×10⁻⁴ (R-1) to 2.2×10⁻³ (R-5) with Fermi energy. Threshold voltage (Vth) and seebeck coefficient (S) decreased with more rings in opposite manner and finally the Binding energy (B.E.) exhibited non-monotonic behavior. This study underscores the significant influence of aromatic ring count on electronic and transport properties in rotaxane molecular junctions, informing the design of molecular structures for drug delivery.}, number={4}, journal={Journal of Theoretical and Applied Physics}, publisher={OICC Press}, author={Mohammed, Hiba Abbas and Al-Owaedi, Oday A. and Najeeb, Hussein Neama}, year={2024}, month={Aug.}, keywords={Density functional theory, Transmission Coefficient T(E), Ddrug delivery} }