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Register a new userVacancy complexes with oversized impurities in Si and Ge
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In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and the vacancy split into two half vacancies on the neighboring sites. Within the framework of density-functional theory we use two complementary ab initio methods, the pseudopotential plane wave (PPW) method and the all-electron Kohn-Korringa-Rostoker (KKR) method, to investigate the structure of vacancy complexes with 11 different sp-impurities. For the case of Sn in Si, we confirm the split configuration and obtain good agreement with EPR data of Watkins. In general we find that all impurities of the 5sp and 6sp series in Si and Ge prefer the split-vacancy configuration, with an energy gain of 0.5 to 1 eV compared to the substitutional complex. On the other hand, impurities of the 3sp and 4sp series form a (slightly distorted) substitutional complex. Al impurities show an exception from this rule, forming a split complex in Si and a strongly distorted substitutional complex in Ge. We find a strong correlation of these data with the size of the isolated impurities, being defined via the lattice relaxations of the nearest neighbors.
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The electrical field gradient (EFG), measured e.g. in perturbed angular correlation (PAC) experiments, gives particularly useful information about the interaction of probe atoms like 111In / 111Cd with other defects. The interpretation of the EFG is, however, a difficult task. This paper aims at understanding the interaction of Cd impurities with vacancies and interstitials in Si and Ge, which represents a controversial issue. We apply two complementary ab initio methods in the framework of density functional theory (DFT), (i) the all electron Korringa-Kohn-Rostoker (KKR) Greenfunction method and (ii) the Pseudopotential-Plane-Wave (PPW) method, to search for the correct local geometry. Surprisingly we find that both in Si and Ge the substitutional Cd-vacancy complex is unstable and relaxes to a split-vacancy complex with the Cd on the bond-center site. This complex has a very small EFG, allowing a unique assignment of the small measured EFGs of 54MHz in Ge and 28MHz in Si. Also, for the Cd-selfinterstitial complex we obtain a highly symmetrical split configuration with large EFGs, being in reasonable agreement with experiments.
We realize Mn $delta$-doping into Si and Si/Ge interfaces using Mn atomic chains on Si(001). Highly sensitive X-ray absorption fine structure techniques reveal that encapsulation at room temperature prevents the formation of silicides / germanides whilst maintaining one dimensional anisotropic structures. This is revealed by studying both the incident X-ray polarization dependence and post-annealing effects. Density functional theory calculations suggest that Mn atoms are located at substitutional sites, and show good agreement with experiment. A comprehensive magnetotransport study reveals magnetic ordering within the Mn $delta$-doped layer, which is present at around 120,K. We demonstrate that doping methods based on the burial of surface nanostructures allows for the realization of systems for which conventional doping methods fail.
We report the first observation of substitutional silicon atoms in single-layer hexagonal boron nitride (h-BN) using aberration corrected scanning transmission electron microscopy (STEM). The medium angle annular dark field (MAADF) images reveal silicon atoms exclusively filling boron vacancies. This structure is stable enough under electron beam for repeated imaging. Density functional theory (DFT) is used to study the energetics, structure and properties of the experimentally observed structure. The formation energies of all possible charge states of the different silicon substitutions (Si$_mathrm{B}$, Si$_mathrm{N}$ and Si$_mathrm{{BN}}$) are calculated. The results reveal Si$_mathrm{B}^{+1}$ as the most stable substitutional configuration. In this case, silicon atom elevates by 0.66{AA} out of the lattice with unoccupied defect levels in the electronic band gap above the Fermi level. The formation energy shows a slightly exothermic process. Our results unequivocally show that heteroatoms can be incorporated into the h-BN lattice opening way for applications ranging from single-atom catalysis to atomically precise magnetic structures.
Issues of Ge hut array formation and growth at low temperatures on the Ge/Si(001) wetting layer are discussed on the basis of explorations performed by high resolution STM and in-situ RHEED. Data of HRTEM studies of multilayer Ge/Si heterostructures are presented with the focus on low-temperature formation of perfect films. Heteroepitaxial Si p-i-n-diodes with multilayer stacks of Ge/Si(001) quantum dot dense arrays built in intrinsic domains have been investigated and found to exhibit the photo-emf in a wide spectral range from 0.8 to 5 mcm. An effect of wide-band irradiation by infrared light on the photo-emf spectra has been observed. Photo-emf in different spectral ranges has been found to be differently affected by the wide-band irradiation. A significant increase in photo-emf is observed in the fundamental absorption range under the wide-band irradiation. The observed phenomena are explained in terms of positive and neutral charge states of the quantum dot layers and the Coulomb potential of the quantum dot ensemble. By using a coherent source spectrometer, first measurements of terahertz dynamical conductivity (absorptivity) spectra of Ge/Si(001) heterostructures were performed at frequencies 0.3-1.2 THz in the temperature interval from 300 to 5 K. The effective dynamical conductivity of the heterostructures with Ge quantum dots has been discovered to be significantly higher than that of the structure with the same amount of bulk germanium (not organized in an array of quantum dots). The excess conductivity is not observed in the structures with the Ge coverage less than 8 AA. When a Ge/Si(001) sample is cooled down the conductivity decreases. We discuss possible mechanisms that can be responsible for the observed effects.
In this study we numerically calculate the spatial profile of mechanical strain on self-assembled germanium (Ge) quantum dots (QDs) grown on a silicon (Si) substrate. Although the topic has been exhaustively studied, interesting features have not been explained or even mentioned in the literature yet. We studied the effect of the cap layer considering two cases: capped QDs (where a Si cap is present above the Ge QDs) and uncapped QDs (where no Si is present above the Ge QDs). We observed that Ge in the capped QDs is more strained compared with the the uncapped QDs. This expected effect is attributed to the additional tension from the Si cap layer. However, the situation is opposite for the Si substrate, it is more strained in the uncapped QD because the Ge layer is less strained in this case. We also calculated the band-edge alignment for the electrons and holes.
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