相关论文: Mechanical Properties of Phosphorene Nanotubes: A …
In this work, we present a computational study on the possibility of strain engineering in monolayer Black Phosphorus (black P) and Blue Phosphorus (blue P) based MOSFETs. The material properties like band structure, carrier effective…
A new mesoscale mechanical model, describing elastic interactions in carbon nanotubes (CNT) and other nanofilaments, is proposed. Functional form of the developed model is based on enhanced vector model (EVM) that describes basic types of…
In this work, we report a theoretical coupled study of the structural and phonons properties of bundled single- and double-walled carbon nanotubes (DWNTs), under hydrostatic compression. Our results confirm drastic changes in volume of…
Searching for room temperature ferromagnetic semiconductors has evolved into a broad field of material science and spintronics for decades, nevertheless, these novel states remain rare. Phosphorene, a monolayer black phosphorus with a…
We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…
Phosphorene, a recently fabricated two dimensional puckered honeycomb structure of phosphorus, showed promising properties for applications of nano-electronics. In this work, we report our findings of chemical scissors effects on…
This paper examines the effect of temperature on the structural stability and mechanical properties of 20 layered (10,10) single walled carbon nanotubes (SWCNTs) under tensile loading using an O(N) tight binding molecular dynamics (TBMD)…
The electronic properties of graphene are influenced by both geometric confinement and strain. We study the electronic structure of in-plane bent graphene nanoribbons, systems where confinement and strain are combined. To understand its…
Nanostructures exhibit unusual properties due to the dominance of quantum mechanical effects. In addition, the geometry of a nanostructure can have a strong influence on its physical properties. Using the tight-binding (TB) and…
Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its…
The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…
Carbon nanotube (CNT) fiber is formed by assembling millions of individual tubes. The assembly feature provides the fiber with rich interface structures and thus various ways of energy dissipation, as reflected by the non-zero loss tangent…
The conductance, $G(E)$, through graphene nanoribbons (GNR) connected to a partially unzipped carbon nanotube (CNT) is studied in the presence of an external magnetic field applied parallel to the long axis of the tube by means of…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Double-level quantum systems are good candidates for revealing coherent quantum transport properties. Here, we consider quantum interference effects due to the formation of a two-level system (TLS) coupled to the edge channel of a zigzag…
The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature…
We perform classical molecular dynamics to investigate the effects of mechanical strain on single-layer black phosphorus nanoresonators at different temperatures. We find that the resonant frequency is highly anisotropic in black phosphorus…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
Fundamental insight into lattice dynamics and phonon transport is critical to the efficient manipulation of heat flow, which is one of the appealing thermophysical problems with enormous practical implications. Phosphorene, a novel…
We investigate the elastic properties of anisotropic elastomers with a double-twist director field, which is a model for collagen fibrils or blue phases. We observe a significant Poynting-like effect, coupling torsion (fibril twist) and…