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Register a new userHalf-Metallic Silicon Nanowires: Multiple Surface Dangling Bonds and Nonmagnetic Doping
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By means of first-principles density functional theory calculations, we find that hydrogen-passivated ultrathin silicon nanowires (SiNWs) along [100] direction with symmetrical multiple surface dangling bonds (SDBs) and boron doping can have a half-metallic ground state with 100% spin polarization, where the half-metallicity is shown quite robust against external electric fields. Under the circumstances with various SDBs, the H-passivated SiNWs can also be ferromagnetic or antiferromagnetic semiconductors. The present study not only offers a possible route to engineer half-metallic SiNWs without containing magnetic atoms but also sheds light on manipulating spin-dependent properties of nanowires through surface passivation.
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From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin direction. At high coverage of TM atoms, ferromagnetic silicon nanowires become metallic for both spin-directions with high magnetic moment and may have also significant spin-polarization at the Fermi level. The spin-dependent electronic properties can be engineered by changing the type of dopant TM atoms, as well as the diameter of the nanowire. Present results are not only of scientific interest, but can also initiate new research on spintronic applications of silicon nanowires.
Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure of Si dangling bonds in QFMLG using low-temperature scanning tunneling microscopy/spectroscopy (STM/STS), atomic force microscopy (AFM), and density functional theory (DFT) calculations. Two types of defects with different contrast were observed on a flat terrace by STM and AFM. Their STM contrast varies with bias voltage. In STS, they showed characteristic peaks at different energies, 1.1 and 1.4 eV. Comparison with DFT calculations indicates that they correspond to clusters of 3 and 4 Si dangling bonds, respectively. The relevance of these results for the optimization of graphene synthesis is discussed.
Quantum anomalous Hall effect (QAHE) has been experimentally observed in magnetically doped topological insulators. However, ultra-low temperature (usually below 300 mK), which is mainly attributed to inhomogeneous magnetic doping, becomes a daunting challenge for potential applications. Here, a textit{nonmagnetic}-doping strategy is proposed to produce ferromagnetism and realize QAHE in topological insulators. We numerically demonstrated that magnetic moments can be induced by nitrogen or carbon substitution in Bi$_2$Se$_3$, Bi$_2$Te$_3$, and Sb$_2$Te$_3$, but only nitrogen-doped Sb$_2$Te$_3$ exhibits long-range ferromagnetism and preserve large bulk band gap. We further show that its corresponding thin-film can harbor QAHE at temperatures of 17-29 Kelvin, which is two orders of magnitude higher than the typical temperatures in similar systems. Our proposed textit{nonmagnetic} doping scheme may shed new light in experimental realization of high-temperature QAHE in topological insulators.
The role of reduced dimensionality and of the surface on electron-phonon (e-ph) coupling in silicon nanowires is determined from first principles. Surface termination and chemistry is found to have a relatively small influence, whereas reduced dimensionality fundamentally alters the behavior of deformation potentials. As a consequence, electron coupling to breathing modes emerges that cannot be described by conventional treatments of e-ph coupling. The consequences for physical properties such as scattering lengths and mobilities are significant: the mobilities for [110] grown wires are 6 times larger than those for [100] wires, an effect that cannot be predicted without the form we find for Si nanowire deformation potentials.
We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results obtained within the conventional GGA+U approach have been confirmed using an hybrid functional. In order to reveal the surface effects we examined three different possible facets of H-SiNW along [001] direction with a diameter of ~2nm. The energetics of doping and resulting electronic and magnetic properties are examined for all alternative configurations. We found that except Ti, the resulting systems have magnetic ground state with a varying magnetic moment. While H-SiNWs are initially non-magnetic semiconductor, they generally become ferromagnetic metal upon TM doping. Even they posses half-metallic behavior for specific cases. Our results suggest that H-SiNWs can be functionalized by TM impurities which would lead to new electronic and spintronic devices at nanoscale.
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