Exploring Nano-optical Molecular Switch Systems for Potential Electronic Devices: Understanding Electric and Electronic Properties through DFT-QTAIM Assembly
Hamid Hadi, Najet Aouled Dlala, Imen Cherif, Bouzid Gassoumi, Balkis Abdelaziz, Reza Safari, Maria Teresa Caccamo, Salvatore Magazù, Salvatore Patanè, Houcine Ghalla, Sahbi Ayachi
Abstract
The design and synthesis of molecular nanoswitches using organic molecules represent a crucial research field within molecular electronics. To understand the switching mechanisms, it is essential to investigate various factors, such as charge/energy transfer, electron transfer, nonlinear optical properties (NLO), current-voltage (I-V) curves, Joule-like (LJL) and Peltier-like (LPL) intramolecular phenomenological coefficients, as well as the energy levels of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) boundary orbitals. In this Article, a novel approach to designing a molecular nanoswitch and understanding its ON/OFF mechanism is presented, utilizing the quantum theory of atoms in molecules (QTAIM), density functional theory (DFT), and Landauer theory (LT). These analyses contribute significantly to a deep understanding of switching effects within molecular electronic systems.