Atomistic study of three-leg molecular devices

• Molecular devices are investigated using a first-principles study based on DFT + NEGF formalism.
• A prototype planar three-leg molecular transistor is illustrated.
• The different factors controlling the transport through the device are highlighted.
• The factors are linker groups, molecule’s length and the type of connection between the legs.
• The feasibility of implementing a functional standalone NAND logic gate is exemplified.

Molecular electronics is one of the promising technologies for future electronic applications that is currently gaining a lot of interest. This is because if single molecule could be used as active electronic components this would provide an ultimate device miniaturization. Previously studied molecules provide almost exclusively two terminal devices. In this paper, three-leg molecular devices are examined employing a first-principles study based on density functional theory coupled to the non-equilibrium Green’s function formalism. We illustrate the feasibility of building a prototype molecular transistor using three-leg molecules directly contacted to gold electrodes. We discuss the different factors that control the transport through this molecular transistor. Moreover, we show that a functional standalone NAND logic gate can be implemented using a single three-leg molecular device.

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