A Comparative Study on Electronic Transport Behavior of Silicene and B40-Nano Onions

Abstract

Density Functional Theory is utilized to scrutinize the electronic state of silicene and boron nano-onion which is a round compact mass formed by placing an N20, C20, and B20 fullerene within its parent atom fullerene B40. NEGF was used to investigate the quantum transport at both equilibrium and non-equilibrium. Firstly, the I-V curve for both silicene and boron-based devices was studied and compared. From the results, it is concluded that boron-based devices are better than silicene. To get deeper insights into why boron-based devices are better than silicene, transport properties of boron-based devices were determined. Later on, the transport mechanism is analyzed by computing the DOS, transmission and molecular spectra, HLG, electron densities, and differential conductance when the boron nanoonion is placed between the pair of Au electrodes. The calculated results are evaluated and a comparative study is done. From the results, it is deduced that the N20 variant nano-onion has lesser HOMO-LUMO gap (HLG) and highest value of current in comparison to other devices. Thus, by infusing a smaller fullerene of N20 inside the hollow cage of B40 fullerene the amplification of current and conductance can be observed in Boron-nano-onion in comparison to other devices.

Transport properties of GaAs Co-doped H-passivated low-buckled and high-buckled zigzag silicene nanoribbon two probe devices

“…These curves (Figs. 4-6) depict the transport mechanism of the models in the similar manner as does the IV curves [40][41][42][43].…”