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. The NEGF is used to investigate the quantum transport at both equilibrium and non-equilibrium. Firstly the I-V curve for both silicene and boron-based devices is studied. From the results, it is concluded that boron-based devices are better than silicene. Therefore to get deeper insights into why boron-based devices are better transport properties of boron-based devices are suited. Later on, the transport mechanism is analyzed by computing the DOS, transmission and molecular spectra, HLG, I-V curve, electron densities, and differential conductance. When the Boron nano-onion 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 reduced the 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.
Highlights
In the last decade, remarkable advances in the field of computing have been witnessed, especially when W
By applying the density functional theory (DFT) as well as the nonequilibrium green’s function, we aim to study the I-V curve, transmission spectra, DOS, molecular energy spectrum, eigenstates, and transmission pathways
The I-V curve was analyzed for both silicene and boron-based devices at various voltages ranging from 1V to +1V with a step size of 0.2V
Summary
Remarkable advances in the field of computing have been witnessed, especially when W. Feynman's famous lecture in 1959, proposed “There’s plenty of room at the bottom” [5] This notion gave the idea to the electronics industry of using atoms and molecules at the microscopic level. Soon researchers started investigating other materials like silicene which has a similar atomic structure to graphene but comprises silicon atoms. Though silicene has a similar atomic structure to graphene yet it is better than graphene and can be unified with current silicon-based technology and devices. Sasfan et al has investigated the electronic structure and transport properties of silicene for gas sensor applications [9]. Dongqing Zou et al investigated the transport properties of 6 zigzag chains of H or H2 edge-hydrogenated silicene nanoribbon and OH or O edge-oxidized slices by forming a device [10]. It was found that the amalgamation of the H atoms with silicene nanoribbons increases the stability of the system
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