ArticleACS omega2024
Exploring Nano-optical Molecular Switch Systems for Potential Electronic Devices: Understanding Electric and Electronic Properties through DFT-QTAIM Assembly.
Article in ACS omega, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Article
- Doped CScientific reports · 2025Article
- Electrochemical and colorimetric sensing of P-xylene using doped CScientific reports · 2025Article
- DFT and QTAIM analysis of fluorenol and fluorenone in molecular nanoelectronics.Scientific reports · 2025Article
Corrections and comments
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
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.
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Registered trials
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