Molecular spintronics devices (MSDs) are capable of harnessing the controllable transport and magnetic properties of molecular device elements and are highly promising candidates for revolutionizing computer logic and memory. These advanced MSD can enable the next generation of instrumentation and control devices for the wide range of mechanical engineering systems. A MSD is typically produced by placing magnetic molecule(s) between the two ferromagnetic electrodes. Recent experimental studies show that some magnetic molecules produced unprecedented strong exchange couplings between the two ferromagnetic electrodes, leading to intriguing magnetic and transport properties in a MSD. Future development of MSDs will critically depend on obtaining an in-depth understanding of the molecule induced exchange coupling, and its impact on MSD’s switchability, functional temperature range, stability etc. However, the large size of MSD systems and unsuitable device designs are the two biggest hurdles in theoretical and experimental studies of magnetic attributes produced by molecules in a MSD. This research theoretically studies the MSD by performing Monte Carlo simulations (MCS). The effect of magnetic molecule induced exchange coupling was studied at different temperature and for different device sizes — represented by a 2D Ising model. Our MCS shows that thermal energy of the MSD strongly influenced the molecular coupling effect. We studied the effect of a wide range of molecule-metal electrode couplings on the fundamental properties of MSDs. If molecules induced exchange coupling increased beyond a threshold limit a MSD acquired dramatically new attributes. Our MCS exhibited that the transition points in MSD’s magnetic properties was the interplay of temperature and molecular coupling strength. These simulations will allow the understanding of fundamental device mechanisms behind the functioning of novel MSDs. Our MSD model represents a myriad of magnetic molecules and ferromagnets combinations promising for realizing experimental MSDs. These MCS will also assist in designing new class of MSDs with desired attributes for advanced computers and control systems.

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