No Arabic abstract
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched nanostructures are investigated in the subsystem level, as well as in full assembly. The end product is a simple but versatile expression for the bandgap and band edge alignments of multiply-crossing Si nanowires for various diameters, number of crossings, and wire orientations. Further progress along this line can potentially topple the bottom-up approach for Si nanowire networks to a top-down design by starting with functionality and leading to an enabling structure.
We have developed an efficient scalable kernel method for thermal transport in open systems, with which we have computed the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have devised scaling laws for transmission and reflection spectra, which allow us to predict the thermal resistance of bulk-nanowire interfaces with larger cross sections than those achievable with atomistic simulations. Our results indicate the characteristic size beyond which atomistic systems can be treated accurately by mesoscopic theories.
We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the nanowires with crystalline bulk silicon structure and all possible ideal facets that correspond to an average diameter of 1.5 nm. We show that the reconstruction induces the formation of ubiquitous surface states that turn the wires into semi-metallic or metallic.
In this paper we review the theory of silicon nanowires. We focus on nanowires with diameters below 10 nm, where quantum effects become important and the properties diverge significantly from those of bulk silicon. These wires can be efficiently treated within electronic structure simulation methods and will be among the most important functional blocks of future nanoelectronic devices. Firstly, we review the structural properties of silicon nanowires, emphasizing the close connection between the growth orientation, the cross-section and the bounding facets. Secondly, we discuss the electronic structure of pristine and doped nanowires, which hold the ultimate key for their applicability in novel electronic devices. Finally, we review transport properties where some of the most important limitations in the performances of nanowire-based devices can lay. Many of the unique properties of these systems are at the same time defying challenges and opportunities for great technological advances.
We report on the heterogeneous nucleation of catalyst-free InAs nanowires on Si (111) substrates by chemical beam epitaxy. We show that nanowire nucleation is enhanced by sputtering the silicon substrate with energetic particles. We argue that particle bombardment introduces lattice defects on the silicon surface that serve as preferential nucleation sites. The formation of these nucleation sites can be controlled by the sputtering parameters, allowing the control of nanowire density in a wide range. Nanowire nucleation is accompanied by unwanted parasitic islands, but by careful choice of annealing and growth temperature allows to strongly reduce the relative density of these islands and to realize samples with high nanowire yield.
Using large-scale DFT calculations, we have investigated the structural and electronic properties of both armchair and zigzag graphdiyne nanotubes as a function of size. To provide insight in these properties, we present new detailed calculations of the structural relaxation energy, effective electron/hole mass, and size-scaling of the bandgap as a function of size and chirality using accurate screened-exchange DFT calculations. These calculations provide a systematic evaluation of the structural and electronic properties of the largest graphdiyne nanotubes to date - up to 1,296 atoms and 23,328 basis functions. Our calculations find that zigzag graphdiyne nanotubes (GDNTs) are structurally more stable compared to armchair GDNTs of the same size. Furthermore, these large-scale calculations allow us to present simple analytical formulae to guide future experimental efforts for estimating the fundamental bandgaps of these unique nanotubes as a function of chirality and diameter. While the bandgaps for both the armchair and zigzag GDNTs can be tuned as a function of size, the conductivity in each of these two different chiralities is markedly different. Zigzag GDNTs have wider valence and conduction bands and are expected to have a higher electron- and hole-mobility than their armchair counterparts.