Part of the book: Nanowires
First-principles density functional theory and non-equilibrium Green function calculations have been conducted to explore the electronic properties of the graphene-like 2D materials. It is found that zigzag boron phosphide nanoribbons (zBPNRs) exhibit non-magnetic direct bandgap semiconducting property and bandgap is about 1 eV. The heterostructure zSiC-BP-SiC nanoribbons are found to display an obvious negative differential resistance (NDR), which are tunable by changing the length of BPNRs. It is also found that for the armchair MoS2/WS2NRs heterostructures, with the number of WS2NR unit cell increasing, the NDR effect can be modulated. Especially for the case of M(edge) with W atoms doping on the edges, it not only exhibits a significant NDR effect but also owns a fast current transport. Therefore, these graphene-like 2D materials may possess potential for the application in logic transistor.
Part of the book: Nanoelectronics and Materials Development
In this chapter, a series of molecular dynamics simulations have been carried out to explore structural and dynamical features of monatomic liquid metallic films during rapid cooling. Results show a semi‐ordered inhomogeneous morphology containing crystal‐like and disordered regions. The icosahedron contributes to nucleation through the synergy with other short‐range ordered structures and participates in crystal growth via assimilation, but the pinning effect should be overcome. The second‐peak splitting in pair correlation functions is found as the result of a statistical average of crystal‐like and disordered structural regions, not just the amorphous structure. The splitting can be viewed as a prototype of crystal‐like peaks exhibiting distorted and vestigial features. Besides, we use the parameter P(a, τ, ν) for predicting both local structural order and motion propensity. The fraction of crystalline clusters follows a negative power‐law scaling with the cooling rate increasing, which is the inverse of P(a, τ, ν).
Part of the book: Metallic Glasses
In this chapter, a series of molecular dynamics simulations have been carried out to explore the self‐assembly of graphene nanoribbons (GNRs) induced by the single‐walled carbon nanotubes (SWCNTs). Simulation results show that GNRs can insert and wrap SWCNTs spontaneously, forming helical configurations and maximizing the π‐π stacking area between graphene and SWCNT. The helical configuration takes the least amount of energy and achieves the maximum occupancy. The size and function group of GNR and SWCNT should meet the required conditions to guarantee the self‐assembly in insertion and wrapping processes. Several GNRs can spiral in an SWCNT simultaneously, and two formulas have come up in this study to estimate the quantity threshold for multiple GNR spiralling. The rolled GNRs can also spontaneously insert into SWCNTs, forming a DNA‐like double helix, or collapsing to a linked double graphitic nanoribbon and wrapping in a helical manner around the tube.
Part of the book: Graphene Materials