TY - EJOUR
AU - Mohammed, Hiba Abbas
AU - Al-Owaedi, Oday A.
AU - Najeeb, Hussein Neama
PY - 2024
DA - August
TI - Innovative Applications of Rotaxane-Based Molecular Junctions in Electronics and Optoelectronics
T2 - Journal of Theoretical and Applied Physics
VL - 18
L1 - https://oiccpress.com/journal-of-theoretical-and-applied-physics/article/innovative-applications-of-rotaxane-based-molecular-junctions-in-electronics-and-optoelectronics/
DO - 10.57647/j.jtap.2024.1804.55
N2 - 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.
IS - 4
PB - OICC Press
KW - Density functional theory, Transmission Coefficient T(E), Ddrug delivery 
EN -