No Arabic abstract
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.
Structures and electronic properties of rhombohedral [111] and [110] bismuth nanowires are calculated with the use of density functional theory. The formation of an energy band gap from quantum confinement is studied and to improve estimates for the band gap the GW approximation is applied. The [111] oriented nanowires require surface bonds to be chemically saturated to avoid formation of metallic surface states whereas the surface of the [110] nanowires do not support metallic surface states. It is found that the onset of quantum confinement in the surface passivated [111] nanowires occurs at larger critical dimensions than for the [110] nanowires. For the [111] oriented nanowires it is predicted that a band gap of approximately 0.5 eV can be formed at a diameter of approximately 6 nm, whereas for the [110] oriented nanowires a diameter of approximately 3 nm is required to achieve a similar band gap energy. The GW correction is also applied to estimates of the electron affinity, ionisation potentials and work functions for both orientations of the nanowires for various diameters below 5 nm. The magnitude of the energy band gaps that arise in bismuth at critical dimensions of a few nanometers are of the same order as for conventional bulk semiconductors.
Core-shell nanowires made of Si and Ge can be grown experimentally with excellent control for different sizes of both core and shell. We have studied the structural properties of Si/Ge and Ge/Si core-shell nanowires aligned along the $[110]$ direction, with diameters up to 10.2~nm and varying core to shell ratios, using linear scaling Density Functional Theory (DFT). We show that Vegards law, which is often used to predict the axial lattice constant, can lead to an error of up to 1%, underlining the need for a detailed emph{ab initio} atomistic treatment of the nanowire structure. We analyse the character of the intrinsic strain distribution and show that, regardless of the composition or bond direction, the Si core or shell always expands. In contrast, the strain patterns in the Ge shell or core are highly sensitive to the location, composition and bond direction. The highest strains are found at heterojunction interfaces and the surfaces of the nanowires. This detailed understanding of the atomistic structure and strain paves the way for studies of the electronic properties of core-shell nanowires and investigations of doping and structure defects.
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.
The electronic properties and nanostructure of InAs nanowires are correlated by creating multiple field effect transistors (FETs) on nanowires grown to have low and high defect density segments. 4.2 K carrier mobilities are ~4X larger in the nominally defect-free segments of the wire. We also find that dark field optical intensity is correlated with the mobility, suggesting a simple route for selecting wires with a low defect density. At low temperatures, FETs fabricated on high defect density segments of InAs nanowires showed transport properties consistent with single electron charging, even on devices with low resistance ohmic contacts. The charging energies obtained suggest quantum dot formation at defects in the wires. These results reinforce the importance of controlling the defect density in order to produce high quality electrical and optical devices using InAs nanowires.
A theory of the electronic structure and excitonic absorption spectra of PbS and PbSe nanowires and nanorods in the framework of a four-band effective mass model is presented. Calculations conducted for PbSe show that dielectric contrast dramatically strengthens the exciton binding in narrow nanowires and nanorods. However, the self-interaction energies of the electron and hole nearly cancel the Coulomb binding, and as a result the optical absorption spectra are practically unaffected by the strong dielectric contrast between PbSe and the surrounding medium. Measurements of the size-dependent absorption spectra of colloidal PbSe nanorods are also presented. Using room-temperature energy-band parameters extracted from the optical spectra of spherical PbSe nanocrystals, the theory provides good quantitative agreement with the measured spectra.