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Using state of the art quantum calculations, we have studied the electronic and transport properties of a variety of nanotube-based structures relevant for the design of nanoscale electronic devices. We have investigated the conductance of carbon nanotubes under mechanica distortions such as bending, defects and tube-tube contacts, and analyzed the behavior of carbon nanotube-metal contacts with the aim of explaining the anomalously large contact resistance observed in nanotube devices. Our results provide a clear interpretation of recent experimenta findings and suggest avenues for the use of carbon nanotubes in electromechanical systems.
High strain conditions can lead to a variety of atomic transformations in nanotubes, which usually occur via successive bond rotations. The energetic barrier for the rotation is dramatically lowered by strain, and ab initio results for its strain dependence are presented. While very high strain rates must lead to tube breakage, (n,m) nanotubes with n, m < 14 can display plastic flow under suitable conditions. This occurs through the formation of a 5-7-7-5 defect, which then splits into two 5-7 pairs. The index of the tube changes between the 5-7 pairs, potentially leading to metal-semiconductor junctions. The high strain conditions can be imposed on the tube via, e.g., AFM tip manipulations, and we show that such procedures can lead to intratube device formation.
The defects and the index changes occurring during the mechanical transformations also affect the electrical properties of nanotubes. We have computed the quantum conductances of strained defective and deformed tubes using the tight binding method. The results show that the defect density and the contacts play key roles in reducing the conductance at the Fermi energy. We also explored the role of bending in changing the electrical properties and found that mechanical deformations affect differently the transport properties of achiral and chiral nanotubes. Our results are in good agreement with recent experimental data.
We present the results of a large-scale molecular dynamics investigation of addimers on strained carbon nanotubes. We find that addimers induce a new set of transformations that lead to the formation of extended defects that are actually short segments of tubes of altered helicity. As these defects wrap themselves about the circumference of the nanotube, this suggests that the combination of addimers and strain may well lead to the formation of nanotube-based quantum dots. The formation of these quantum dots is most favorable for the (n.O) zigzag tubes. For these tubes, addimers induce plastic transformations in tubes that normally display brittle behavior.
The results of extensive theoretical studies of group IV impurities and surface and interface properties of nitrides are presented and compared with available experimental data. Among the impurities, we have considered substitutional C, Si, and Ge. CN is a very shallow acceptor, and thus a promising p-type dopant. Both Si and Ge are excellent donors in GaN. However, in AlGaN alloys the DX configurations are stable for a sufficiently high Al content, which quenches the doping efficiency. At high concentrations, it is energetically favorable for group IV impurities to form nearest-neighbor Xcation-XN pairs. Turning to surfaces, AIN is known to exhibit NEA. We find that the NEA property depends sensitively on surface reconstruction and termination. At interfaces, the strain effects on the band offsets range from 20% to 40%, depending on the substrate. The AIN/GaN/InN interfaces are all of type I, while the A10.5Ga0.5 N/A1N zinc-blende (001) interface may be of type II. Further, the calculated bulk polarizations in wurtzite AIN and GaN are -1.2 and -0.45 μC/cm2, respectively, and the interface contribution to the polarization in the GaN/AlN wurtzite multi-quantum-well is small.
The results of theoretical studies of the bulk and interface properties of nitrides are presented. As a test the bulk properties, including phonons of GaN at the Γ-point, are calculated and found to be in excellent agreement with the experimental data. At interfaces, the strain effects on the band offsets range from 20% to 40%, depending on the substrate. The AlN/GaN/InN interfaces are all of type I, while the Al0.5Ga0.5N on A1N zinc-blende (001) interface is of type II. Further, an interface similar to those used in the recent blue laser diodes is of type I and does not have any electronically active interface states. The valence band-offset in the (0001) GaN on A1N interface is -0.57 eV and the conduction band-offset is 1.87 eV.
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