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

doi:10.1021/acsomega.4c03045

Exploring Nano-optical Molecular Switch Systems for Potential Electronic Devices: Understanding Electric and Electronic Properties through DFT-QTAIM Assembly

ACS Omega. 2024 Aug 28;9(36):37702-37715. doi: 10.1021/acsomega.4c03045. eCollection 2024 Sep 10.

Authors

Hamid Hadi¹, Najet Aouled Dlala², Imen Cherif^{3

4}, Bouzid Gassoumi⁵, Balkis Abdelaziz^{3

6}, Reza Safari⁷, Maria Teresa Caccamo⁶, Salvatore Magazù⁶, Salvatore Patanè⁶, Houcine Ghalla², Sahbi Ayachi³

Affiliations

¹ Department of Chemistry, Physical Chemistry Group, Lorestan University, Khorramabad 6815144316, Iran.
² Quantum and Statistical Physics Laboratory, Faculty of Sciences, University of Monastir, Avenue of the Environment, 5019 Monastir, Tunisia.
³ Laboratory of Physico-Chemistry of Materials (LR01ES19), Faculty of Sciences, University of Monastir, Avenue of the Environment, 5019 Monastir, Tunisia.
⁴ Department of Industrial Chemistry and Engineering of Materials and CASPE-INSTM, University of Messina, V. le F. Stagno d' Alcontres 31, 98166 Messina, Italy.
⁵ Laboratory of Advanced Materials and Interfaces (LIMA), Faculty of Sciences of Monastir, University of Monastir, Avenue of Environment, 5000 Monastir, Tunisia.
⁶ Department of Mathematical and Computer Sciences, Physical Sciences and Earth Sciences, University of Messina, I-98166 Messina, Italy.
⁷ Department of Chemistry, Physical Chemistry Group, University of Qom, Qom 3716146611, Iran.

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.