We study formation of the nanowires formed after deposition of Pt on a Ge(001) surface. The nanowires form spontaneously after high temperature annealing. They are thermodynamically stable, only one atom wide and up to a few hundred atoms long. Ab initio density functional theory calculations are performed to identify possible structures of the Pt-Ge (001) surface with nanowires on top. A large number of structures is studied. With nanowires that are formed out of Pt or Ge dimers or mixed Pt-Ge dimers. By comparing simulated scanning tunneling microscopy images with experimental ones we model the formation of the nanowires and identify the geometries of the different phases in the formation process. We find that the formation of nanowires on a Pt-Ge(001) surface is a complex process based on increasing the Pt density in the top layers of the Ge(001) surface. Most remarkably we find the nanowires to consist of germanium dimers placed in troughs lined by mixed Pt-Ge dimer rows.
The electronic properties of pure and As-doped Si nanowires with radii up to 9.53 nm are studied using large scale density functional theory (DFT) calculations. We show that, for the undoped nanowires, the DFT bandgap reduces with increasing diameter and converges to its bulk value, a trend in agreement with experimental data. Moreover, we show that the atoms closest to the surface of the nanowire contribute less to the states near the band edges, when compared with atoms close to the centre; this is shown to be due to differences in Si-Si atomic distances, as well as surface passivation effec…
We present experimental data and computational analysis of the formation of GaN nanowires on graphene virtual substrates. We show that GaN nanowires on graphene exhibit nitrogen polarity. We employ the DFT-based computational analysis to demonstrate that among different possible configurations of Ga and N atoms only the N-polar one is stable. We suggest that polarity discrimination occurs due to the dipole interaction between the GaN nanocrystal and $π$-orbitals of the graphene sheet.
Here we present a novel approach to control magnetic interactions in atomic-scale nanowires. Our ab initio calculations demonstrate the possibility to tune magnetic properties of Fe nanowires formed on vicinal Cu surfaces. Both intrawire and interwire magnetic exchange parameters are extracted from DFT calculations. This study suggests that the effective interwire magnetic exchange parameters exhibit Ruderman--Kittel--Kasuya--Yosida-like (RKKY) oscillations as a function of Fe interwire separation. The choice of vicinal Cu surface offers possibilities for controlling the magnetic coupling. Fur…
The integration of advanced optoelectronic properties in nanoscale devices of group III nitride can be realized by understanding the coupling of charge carriers with optical excitations in these nanostructures. The native defect induced electron-phonon coupling in GaN nanowires are reported using various spectroscopic studies. The GaN nanowires having different native defects are grown in atmospheric pressure chemical vapor deposition technique. X-ray photoelectron spectroscopic analysis revealed the variation of Ga/N ratios in nanowires having possible native defects, with respect to their gr…
Our predictions, based on density-functional calculations, reveal that surface doping of ZnO nanowires with Bi leads to a linear-in-$k$ splitting of the conduction-band states, through spin-orbit interaction, due to the lowering of the symmetry in the presence of the dopant. This finding implies that spin polarization of the conduction electrons in Bi-doped ZnO nanowires could be controlled with applied electric (as opposed to magnetic) fields, making them candidate materials for spin-orbitronic applications. Our findings also show that the degree of spin splitting could be tuned by adjusting …
In this work we present how the optical properties of ZnSe nanowires are modified by the presence of Ag nanoparticles on the sidewalls of the ZnSe nanowires. In particular we show that the low-temperature luminescence of the ZnSe nanowires changes its shape, enhancing the phonon-replicas of impurity related recombination and affecting rise and decay times of the transient absorption bleaching at room temperatures, with an increase of the former and a decrease of the latter. In contrast, the deposition of Au NPs on the ZnSe nanowires does not change the optical properties of the sample. We sugg…
The thermophysical properties near the magnetic phase transition point is of great importance in the study of critical phenomenon. Low-dimensional materials are suggested to hold different thermophysical properties comparing to their bulk counterpart due to the dimension induced quantum confinement and anisotropy. In this work, we measured the thermal conductivity of $α$-Fe$_2$O$_3$ nanowires along [110] direction (growing direction) with temperature from 100K to 150K and found a dip of thermal conductivity near the Morin temperature. We found the thermal conductivity near Morin temperature va…
Scaling information bits to ever smaller dimensions is a dominant drive for information technology (IT). Nanostructured phase change material emerges as a key player in the current green-IT endeavor with low power consumption, functional modularity and promising scalability. In this work, we present the demonstration of microwave AC voltage induced phase change phenomenon at 3 GHz in single Sb$_2$Te$_3$ nanowires. The resistance change by a total of 6 - 7 orders of magnitude is evidenced by a transition from the crystalline metallic to the amorphous semiconducting phase, which is cross-examine…
Strain engineering provides an effective way of tailoring the electronic and optoelectronic properties of semiconductor nanomaterials and nanodevices, giving rise to novel functionalities. Here, we present direct experimental evidence of strain-induced modifications of hole mobility in individual GaAs nanowires, using in situ transmission electron microscopy (TEM). The conductivity of the nanowires varied with applied uniaxial tensile stress, showing an initial decrease of ~5-20% up to a stress of 1~ 2 GPa, subsequently increasing up to the elastic limit of the nanowires. This is attributed to…
When a topological insulator is made into a nanowire, the interplay between topology and size quantization gives rise to peculiar one-dimensional states whose energy dispersion can be manipulated by external fields. In the presence of proximity-induced superconductivity, these 1D states offer a tunable platform for Majorana zero modes. While the existence of such peculiar 1D states has been experimentally confirmed, the realization of robust proximity-induced superconductivity in topological-insulator nanowires remains a challenge. Here, we report the realization of superconducting topological…
Studies of negative magnetoresistance in novel materials have recently been in the forefront of spintronic research. Here, we report an experimental observation of the temperature dependent negative magnetoresistance in Bi2Te3 topological insulator (TI) nanowires at ultralow temperatures (20 mK). We find a crossover from negative to positive magnetoresistance while increasing temperature under longitudinal magnetic field. We observe a large negative magnetoresistance which reaches -22% at 8T. The interplay between negative and positive magnetoresistance can be understood in terms of the compet…
Shell-correction and orbital-free density-functional methods for finite systems
基于密度泛函理论（DFT）的无轨道（OF）方法有望显著提高计算速度。在这一领域，精确的动能密度泛函的发展仍然是一个悬而未决的问题。在这一章中，我们回顾了最初应用于核物理的壳层校正方法（SCM，通常称为Strutinsky平均法）及其在DFT背景下的最新表述[Yannouleas和Landman，Phys. Rev. B 48，8376（1993）]。我们通过其早期的应用程序，凝聚态有限系统，包括金属簇，富勒烯，和金属纳米线的DFT-SCM方法。DFT-SCM结合了量子力学干涉效应，从而提供了一个改进相比，使用的F-DFT中的F-Fermi型动能密度泛函。
Nanomaterials often undergo unusual mechanical deformations compared to their bulk counterparts when irradiated with ion-beams. This study visualizes and investigates some of the unusual interactions that can occur in nanomaterials during irradiation with medium-energy ion-beams using a Helium-Ion-Microscope (HIM). Ion-beam sculpting of semiconductor nanowires (NWs) with sub-10 nm features is demonstrated. Moreover, irradiation-induced growth of NWs at room-temperature is discovered. The new concept and possible mechanism of irradiation-induced VLS (vapor-liquid-solid) growth of NWs is introdu…
