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We have applied positron annihilation spectroscopy to study the vacancy-type defects in β-Ga2O3 single crystals. The three different types of crystals were prepared by Czochralski and edge-defined film-fed growth and doped with Fe, Mg, and Sn for semi-insulating and n-type characteristics. The crystals were also subjected to 6-MeV proton irradiation for controlled introduction of mono-vacancy defects. Positron lifetime and the details of the anisotropy of the Doppler broadening signals were measured as a function of temperature, and the results were compared with the annihilation signals predicted by theoretical calculations. We find Ga vacancies in all three basic split Ga vacancy configurations to dominate the positron data in the as-grown crystals. In contrast, unrelaxed Ga vacancies are found as the main defect introduced by the irradiation. [ABSTRACT FROM AUTHOR]

We have applied positron annihilation spectroscopy to study the vacancy-type defects in β-Ga2O3 single crystals. The three different types of crystals were prepared by Czochralski and edge-defined film-fed growth and doped with Fe, Mg, and Sn for semi-insulating and n-type characteristics. The crystals were also subjected to 6-MeV proton irradiation for controlled introduction of mono-vacancy defects. Positron lifetime and the details of the anisotropy of the Doppler broadening signals were measured as a function of temperature, and the results were compared with the annihilation signals predicted by theoretical calculations. We find Ga vacancies in all three basic split Ga vacancy configurations to dominate the positron data in the as-grown crystals. In contrast, unrelaxed Ga vacancies are found as the main defect introduced by the irradiation. [ABSTRACT FROM AUTHOR]

This Perspective focuses on experimental and theoretical aspects of positron annihilation spectroscopy. This set of methods is highly suitable for identifying and quantifying vacancy-type defects in semiconductors and also allows for analyzing their physics characteristics. We present selected examples from the past decade, where the methods have been used for obtaining timely and useful insights into the defect-controlled phenomenon in narrow-gap (Ge, GaSb) and wide-gap (III-nitride, oxide) semiconductors. We also discuss possible future developments that may allow more detailed studies in novel semiconductor materials and devices with ever more complex lattice structures. [ABSTRACT FROM AUTHOR]

We report positron annihilation results on in-grown and proton-irradiation-induced vacancy defects in AlN single crystals grown by physical vapor transport. The samples were irradiated with 100 keV H+ ions to varying fluences in the range of 5 × 1014 − 2 × 1018 ions cm–2. Doppler broadening of annihilation radiation was recorded in as-grown and irradiated samples with a slow positron beam with varying implantation energy. Doppler results combined with first principles theoretical calculations show that the 100 keV H+ irradiation introduces isolated VAl on the ion track and VN-rich vacancy clusters at the end of the ion range. The results suggest that the excess amount of detected VN originates from a high concentration of in-grown VN. So far, these defects have been considered to be unidentified negative ion-like defects in AlN. [ABSTRACT FROM AUTHOR]

X-ray Compton scattering experiments along with parallel first-principles computations were carried out on LiNiO2 to understand the effects of W doping on this cathode material for Li-ion batteries. By employing high-energy x rays exceeding 100 keV, an insight is gained into the fate of the W valence electrons, which are adduced to undergo transfer to empty O 2p energy bands within the active oxide matrix of the cathode. The substitution of W for Ni is shown to increase the electronic conductivity and to enhance the total magnetization per Ni atom. Our study demonstrates that an analysis of line shapes of Compton scattered x rays in combination with theoretical modeling can provide a precise method for an atomic level understanding of the nature of the doping process. [ABSTRACT FROM AUTHOR]

Our Compton profile measurements of Ti and TiH2 using readily available hard X-ray radiation at 27.5 keV, detected by both a Hitachi Vortex silicon-drift detector and a high-resolution superconducting transition-edge sensor array, are found to be in excellent accord with state-of-the-art density functional theory based calculations. The spherically averaged difference between the Compton profiles of TiH2 and Ti is well described by an inverted parabola, supporting an itinerant behavior of the electron gas screening the protons in the Ti matrix. Our experimental approach, validated by two different detectors, extends the applicability of Compton scattering technique to the readily accessible hard x-ray regime (below 30 keV). Our study suggests possibilities for experiments at low-flux bending magnet synchrotron beamlines and paves the way for the development of tabletop Compton experiments with x-ray tubes. [ABSTRACT FROM AUTHOR]

We present a systematic study of the positron lifetime as a function of measurement temperature in strontium titanate ( SrTiO 3) single crystals grown in different conditions and by different synthesis methods. We combine our experimental results with state-of-the-art theoretical calculations of positron annihilation parameters. We find that the essentially omnipresent 180–190 ps lifetime component is most likely the Ti Sr antisite defect, possibly coupled with one or more oxygen vacancies, supporting the importance of the Ti Sr antisite related defects in SrTiO 3. [ABSTRACT FROM AUTHOR]

Positron annihilation spectroscopy in the Doppler and coincidence Doppler mode was applied on Ge 1 − x Sn x epitaxial layers, grown by chemical vapor deposition with different total As concentrations (∼ 10 19 – 10 21 cm − 3 ), high active As concentrations (∼ 10 19 cm − 3 ), and similar Sn concentrations (5.9%–6.4%). Positron traps are identified as mono-vacancy complexes. Vacancy-As complexes, V-As i , formed during the growth were studied to deepen the understanding of the electrical passivation of the Ge 1 − x Sn x :As epilayers. Larger mono-vacancy complexes, V-As i (i ≥ 2), are formed as the As doping increases. The total As concentration shows a significant impact on the saturation of the number of As atoms (i = 4) around the vacancies in the sample epilayers. The presence of V-As i complexes decreases the dopant activation in the Ge 1 − x Sn x :As epilayers. Furthermore, the presence of Sn failed to hinder the formation of larger V-As i complexes and thus failed to reduce the donor-deactivation. [ABSTRACT FROM AUTHOR]

Owing to their excellent radiation tolerance, some of the high-entropy alloys (HEAs) are considered as potential candidates for structural materials in extreme conditions. In order to shed light on the early-stage irradiation damage in HEAs, we performed positron annihilation spectroscopy on hydrogen implanted equiatomic FeMnNiCoCr and interstitial carbon-containing FeMnNiCoCr HEAs. We reveal primary damage as monovacancies in low dose irradiated HEAs. The enhancement of Frenkel pair recombination by C addition is observed in C-containing HEAs. In addition, the C interstitials suppress the vacancy cluster formation in high dose irradiated HEAs. [ABSTRACT FROM AUTHOR]

X-ray Compton scattering experiments along with parallel first-principles computations were carried out on LiNiO2 to understand the effects of W doping on this cathode material for Li-ion batteries. By employing high-energy x rays exceeding 100 keV, an insight is gained into the fate of the W valence electrons, which are adduced to undergo transfer to empty O 2p energy bands within the active oxide matrix of the cathode. The substitution of W for Ni is shown to increase the electronic conductivity and to enhance the total magnetization per Ni atom. Our study demonstrates that an analysis of line shapes of Compton scattered x rays in combination with theoretical modeling can provide a precise method for an atomic level understanding of the nature of the doping process. [ABSTRACT FROM AUTHOR]

We examined the vacancy trapping proficiency of Sn and P atoms in germanium using positron annihilation spectroscopy measurements, sensitive to the open-volume defects. Epitaxial Ge 1 − x Sn x films were grown by chemical vapor deposition with different P concentrations in the ∼ 3.0 × 10 19 – 1.5 × 10 20 cm − 3 range. We corroborate our findings with first principles simulations. Codoping of Ge with a Sn concentration of up to 9% is not an efficient method to suppress the free vacancy concentration and the formation of larger phosphorus–vacancy complexes. Experimental results confirm an increase in the number of P atoms around the monovacancy with P-doping, leading to dopant deactivation in epitaxial germanium–tin layers with similar Sn content. Vice versa, no impact on the improvement of maximum achieved P activation in Ge with increasing Sn-doping has been observed. Theoretical calculations also confirm that P n -V (vacancy) complexes are energetically more stable than the corresponding Sn m P n -V and Sn m -V defect structures with the same number of alien atoms (Sn or P) around the monovacancy. The strong attraction of vacancies to the phosphorus atoms remains the dominant dopant deactivation mechanism in Ge as well as in Ge 1 − x Sn x. [ABSTRACT FROM AUTHOR]

The E centers (dopant-vacancy pairs) play a significant role in dopant deactivation in semiconductors. In order to gain insight into dopant-defect interactions during epitaxial growth of in situ phosphorus doped Ge, positron annihilation spectroscopy, which is sensitive to open-volume defects, was performed on Ge layers grown by chemical vapor deposition with different concentrations of phosphorus (∼ 1 × 10 18 – 1 × 10 20 cm − 3 ). Experimental results supported by first-principles calculations based on the two component density-functional theory gave evidence for the existence of mono-vacancies decorated by several phosphorus atoms as the dominant defect type in the epitaxial Ge. The concentration of vacancies increases with the amount of P-doping. The number of P atoms around the vacancy also increases, depending on the P concentration. The evolution of P n –V clusters in Ge contributes significantly to the dopant deactivation. [ABSTRACT FROM AUTHOR]

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in other OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond. [ABSTRACT FROM AUTHOR]

The correlated motion of a positron surrounded by electrons is a fundamental many-body problem. We approach this by modeling the momentum density of annihilating electron-positron pairs using the framework of reduced density matrices, natural orbitals, and natural geminals (electron-positron pair wave functions) of the quantum theory of many-particle systems. We find that an expression based on the natural geminals provides an exact, unique, and compact expression for the momentum density. The natural geminals can be used to define and to determine enhancement factors for enhancement models going beyond the independent-particle model for a better understanding of the results of positron annihilation experiments. [ABSTRACT FROM AUTHOR]

A preface to the special topic "Defects in Semiconductors" is presented.

We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave-function calculations of total energies and electron densities of inhomogeneous model systems, we derive corresponding exchange-correlation potentials and energies. We compare these with predictions of the local-spin-density approximation and discuss its accuracy. Our data will be useful as reference data in testing, comparing, and parametrizing exchange and correlation functionals for two-dimensional electronic systems. [ABSTRACT FROM AUTHOR]

We show that Be exhibits amphoteric behavior in GaN, involving switching between substitutional and interstitial positions in the lattice. This behavior is observed through the dominance of BeGa in the positron annihilation signals in Be-doped GaN, while the emergence of VGa at high temperatures is a consequence of the Be impurities being driven to interstitial positions. The similarity of this behavior to that found for Na and Li in ZnO suggests that this could be a universal property of light dopants substituting for heavy cations in compound semiconductors. [ABSTRACT FROM AUTHOR]

Topological insulators are attracting considerable interest due to their potential for technological applications and as platforms for exploring wide-ranging fundamental science questions. In order to exploit, fine-tune, control, and manipulate the topological surface states, spectroscopic tools which can effectively probe their properties are of key importance. Here, we demonstrate that positrons provide a sensitive probe for topological states and that the associated annihilation spectrum provides a technique for characterizing these states. Firm experimental evidence for the existence of a positron surface state near Bi2Te2Se with a binding energy of Eb=2.7±0.2eV is presented and is confirmed by first-principles calculations. Additionally, the simulations predict a significant signal originating from annihilation with the topological surface states and show the feasibility to detect their spin texture through the use of spin-polarized positron beams. [ABSTRACT FROM AUTHOR]

Positron annihilation spectroscopy, when combined with supporting high-quality modeling of positron states and annihilation in matter, is a powerful tool for detailed defect identification of vacancy-type defects in semiconductors and oxides. Here we demonstrate that the Doppler broadening of the positron annihilation radiation is a very sensitive means for observing the oxygen environment around cation vacancies, the main open-volume defects trapping positrons in measurements made for transparent semiconducting oxides. Changes in the positron annihilation signal due to external manipulation such as irradiation and annealing can be correlated with the associated changes in the sizes of the detected vacancy clusters. Our examples for ZnO, In2O3 and SnO2 demonstrate that oxygen vacancies in oxides can be detected directly using positron annihilation spectroscopy when they are complexed with cation vacancies.

We find an unexpected scaling in the correlation energy of artificial atoms, i.e., harmonically confined two-dimensional quantum dots. The scaling relation is found through extensive numerical examinations including Hartree-Fock, variational quantum Monte Carlo, density functional, and full configuration interaction calculations. We show that the correlation energy, i.e., the true ground-state total energy minus the Hartree-Fock total energy, follows a simple function of the Coulomb energy, confinement strength and number of electrons. We find an analytic expression for this function, as well as for the correlation energy per particle and for the ratio between the correlation and total energies. Our tests for independent diffusion Monte Carlo and coupled-cluster results for quantum dots-including open-shell data-confirm the generality of the scaling obtained. As the scaling also applies well to ≳100 electrons, our results give interesting prospects for the development of correlation functionals within density functional theory.