Functional Design of a Reconfigurable Molecular Nanomachine: A Promising Domain for Optically Propelled Molecular Motors

The utilization of light-driven functional molecules as components of nanoscale devices has the potential to contribute to advancements in electronic circuit shrinkage. By incorporating these molecules into molecular machinery, there are possibilities for achieving improved miniaturization and enhanced device performance. The second-generation 9H-fluorene-based system is a promising building block for the design and development of a full-scale molecular machine. The electronic-level modulations associated with rotational motion are investigated by using density functional theory (DFT). Following that, the magnetoelectric changes in the molecular system are mapped using a non-equilibrium Green's function (NEGF)-based transport study. The theoretical design of such conjugates can serve as a driving force in developing technology for remotely controlled nanoscale devices. The findings are critical for advancing organic opto-spintronics and account for the exceptional ability of light-active molecular motors to perform mechanical work at the molecular level.