A First Principle Approach to Design Gated p-i-n Nanodiode

Abstract

Thanks to the world of nanotechnology; it is possible to build molecular nanodevices. In this paper, GaAs single nanowire molecular p-i-n diode is designed and its electronic transmission properties, Local Device Density of States, Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital plot and Negative Differential Resistance property are investigated from the atomic perspective using first principle Density Functional Theory-Non Equilibrium Green Function approach. This molecular structure is built and simulated in Virtual nanoLab atmosphere. The Negative Differential Resistance of the device is revealed through the current-voltage characteristics of the nanowire. The band-to-band tunneling current is observed for this p-i-n junction nanodiode. Thermal coefficient, Peltier co-efficient, and Seebeck coefficients at different gate bias are obtained. This nanowire GaAs molecular diode is attractive for the next generation low power nanodevice design. Electrical doping effect has been introduced in the wire without adding unambiguous dopants to the molecular wire.