The Melting Of The Sic Nanostructures And Electronic Characteristics Of The Quantum Size Effect

Low-dimensional nanomaterials have attracted much attention in recent years owing to their fundamental importance in understanding the concepts about the role of reduced dimensionality and size in optical, electronic, and mechanical properties and their wide range of potential application in novel nanoscale devices. SiC is one of the most important wide band gap semiconductors that can be used in electronic devices under harsh environments due to its superior physical and chemical properties, such as a wide band gap of 2.3–3.3 eV, high strength, high Young's modulus, good resistance to oxidation and irradiation, excellent thermal conductivity, and high electron mobility. SiC nanostructures is a good candidate for application in optoelectronic integration.In this work, the melting behavior of single-walled SiC nanotubes is studied using the density functional MD simulation. Electronic properties of SiC nanodots, nanowire and twinned nanowires are investigated using first-principles density function theory.1,The melting behavior of single-walled SiC nanotubes is studied using the large scale density functional MD simulation. The melting temperature of the SiC nanotubes increases with the increasing diameter. The melting of SiC nanotubes starts from the thermally activated Stone–Wales defect.2,The electrical properties of nanostructures depend on their size, the band gaps decrease with increasing the dimeter. The direct band gaps of [111]-oriented nanowires arise from the quantum-confinement effects in these nanowires.3,The saturated twinned SiC nanowires have a direct band gap atГpoint, and the band gaps of saturated nanowires decrease with increasing diameters of the nanowires. The hexagonal stacking inside the cubic stacking has no effect on the electronic properties.The highest occupied molecular orbitals and the lowest unoccupied molecular orbitals states distribute along the nanowire axis uniformly, indicating then the twinned SiC nanowires are good candidates in realizing nano-optoelectronic devices.