First principles investigation of transition-metal doped group-IV semiconductors: Rx{_x}Y1−x_{1-x} (R=Cr, Mn, Fe; Y=Si, Ge)

A number of transition-metal (TM) doped group-IV semiconductors, R$_{x}$Y$_{1-x}$ (R=Cr, Mn and Fe; Y=Si, Ge), have been studied by the first principles calculations. The obtained results show that antiferromagnetic (AFM) order is energetically more favored than ferromagnetic (FM) order in Cr-doped Ge and Si with $x$=0.03125 and 0.0625. In 6.25% Fe-doped Ge, FM interaction dominates in all range of the R-R distances while for Fe-doped Ge at 3.125% and Fe-doped Si at both concentrations of 3.125% and 6.25%, only in a short R-R range can the FM states exist. In the Mn-doped case, the RKKY-like mechanism seems to be suitable for the Ge host matrix, while for the Mn-doped Si, the short-range AFM interaction competes with the long-range FM interaction. The different origin of the magnetic orders in these diluted magnetic semiconductors (DMSs) makes the microscopic mechanism of the ferromagnetism in the DMSs more complex and attractive.Comment: 14 pages, 2 figures, 6 table

Determination of Interface Atomic Structure and Its Impact on Spin Transport Using Z-Contrast Microscopy and Density-Functional Theory

We combine Z-contrast scanning transmission electron microscopy with density-functional-theory calculations to determine the atomic structure of the Fe/AlGaAs interface in spin-polarized light-emitting diodes. A 44% increase in spin-injection efficiency occurs after a low-temperature anneal, which produces an ordered, coherent interface consisting of a single atomic plane of alternating Fe and As atoms. First-principles transport calculations indicate that the increase in spin-injection efficiency is due to the abruptness and coherency of the annealed interface.Comment: 16 pages (including cover), 4 figure

Spin separation in digital ferromagnetic heterostructures

In a study of the ferromagnetic phase of a multilayer digital ferromagnetic semiconductor in the mean-field and effective-mass approximations, we find the exchange interaction to have the dominant energy scale of the problem, effectively controlling the spatial distribution of the carrier spins in the digital ferromagnetic heterostructures. In the ferromagnetic phase, the majority and minority carriers tend to be in different regions of the space (spin separation). Hence, the charge distribution of carriers also changes noticeably from the ferromagnetic to the paramagnetic phase. An example of a design to exploit these phenomena is given.Comment: 4 pages, 3 figures. Submitted to Phys. Rev.

Data-driven simulation and characterisation of gold nanoparticle melting

The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In this work, we develop efficient, transferable, and interpretable machine learning force fields for gold nanoparticles based on data gathered from Density Functional Theory calculations. We use them to investigate the thermodynamic stability of gold nanoparticles of different sizes (1 to 6 nm), containing up to 6266 atoms, concerning a solid-liquid phase change through molecular dynamics simulations. We predict nanoparticle melting temperatures in good agreement with available experimental data. Furthermore, we characterize the solid-liquid phase change mechanism employing an unsupervised learning scheme to categorize local atomic environments. We thus provide a data-driven definition of liquid atomic arrangements in the inner and surface regions of a nanoparticle and employ it to show that melting initiates at the outer layers

Biaxial strain tuning of exciton energy and polarization in monolayer WS2

We perform micro-photoluminescence and Raman experiments to examine the impact of biaxial tensile strain on the optical properties of WS2 monolayers. A strong shift on the order of -130 meV per % of strain is observed in the neutral exciton emission at room temperature. Under near-resonant excitation we measure a monotonic decrease in the circular polarization degree under applied strain. We experimentally separate the effect of the strain-induced energy detuning and evaluate the pure effect coming from biaxial strain. The analysis shows that the suppression of the circular polarization degree under biaxial strain is related to an interplay of energy and polarization relaxation channels as well as to variations in the exciton oscillator strength affecting the long-range exchange interaction.Comment: 29 pages, 11 figure

Electrically Tunable Excitonic Light Emitting Diodes based on Monolayer WSe2 p-n Junctions

Light-emitting diodes are of importance for lighting, displays, optical interconnects, logic and sensors. Hence the development of new systems that allow improvements in their efficiency, spectral properties, compactness and integrability could have significant ramifications. Monolayer transition metal dichalcogenides have recently emerged as interesting candidates for optoelectronic applications due to their unique optical properties. Electroluminescence has already been observed from monolayer MoS2 devices. However, the electroluminescence efficiency was low and the linewidth broad due both to the poor optical quality of MoS2 and to ineffective contacts. Here, we report electroluminescence from lateral p-n junctions in monolayer WSe2 induced electrostatically using a thin boron nitride support as a dielectric layer with multiple metal gates beneath. This structure allows effective injection of electrons and holes, and combined with the high optical quality of WSe2 it yields bright electroluminescence with 1000 times smaller injection current and 10 times smaller linewidth than in MoS2. Furthermore, by increasing the injection bias we can tune the electroluminescence between regimes of impurity-bound, charged, and neutral excitons. This system has the required ingredients for new kinds of optoelectronic devices such as spin- and valley-polarized light-emitting diodes, on-chip lasers, and two-dimensional electro-optic modulators.Comment: 13 pages main text with 4 figures + 4 pages upplemental material

Nanostructure and strain properties of core-shell GaAs/AlGaAs nanowires

GaAs/AlGaAs core–shell nanowires (NWs) were grown on Si(111) by Ga-assisted molecular beam epitaxy via the vapor–liquid–solid mechanism. High-resolution and scanning transmission electron microscopy observations showed that NWs were predominantly zinc-blende single crystals of hexagonal shape, grown along the [111] direction. GaAs core NWs emerged from the Si surface and subsequently, the NW growth front advanced by a continuous sequence of (111) rotational twins, while the AlGaAs shell lattice was perfectly aligned with the core lattice. Occasionally, single or multiple stacking faults induced wurtzite structure NW pockets. The AlGaAs shell occupied at least half of the NW's projected diameter, while the average Al content of the shell, estimated by energy dispersive x-ray analysis, was x = 0.35. Furthermore, molecular dynamics simulations of hexagonal cross-section NW slices, under a new parametrization of the Tersoff interatomic potential for AlAs, showed increased atom relaxation at the hexagon vertices of the shell. This, in conjunction with the compressively strained Al0.35Ga0.65As shell close to the GaAs core, can trigger a kinetic surface mechanism that could drive Al adatoms to accumulate at the relaxed sites of the shell, namely along the diagonals of the shell's hexagon. Moreover, the absence of long-range stresses in the GaAs/Al0.35Ga0.65As core–shell system may account for a highly stable heterostructure. The latter was consolidated by temperature-dependent photoluminescence spectroscopy

Analysis of the Transport Process Providing Spin Injection through an Fe/AlGaAs Schottky Barrier

Electron spin polarizations of 32% are obtained in a GaAs quantum well via electrical injection through a reverse-biased Fe/AlGaAs Schottky contact. An analysis of the transport data using the Rowell criteria demonstrates that single step tunneling is the dominant transport mechanism. The current-voltage data show a clear zero-bias anomaly and phonon signatures corresponding to the GaAs-like and AlAs-like longitudinal-optical phonon modes of the AlGaAs barrier, providing further evidence for tunneling. These results provide experimental confirmation of several theoretical analyses indicating that tunneling enables significant spin injection from a metal into a semiconductor.Comment: 4 pages, 4 figures, submitted to AP

Electrical Spin Pumping of Quantum Dots at Room Temperature

We report electrical control of the spin polarization of InAs/GaAs self-assembled quantum dots (QDs) at room temperature. This is achieved by electrical injection of spin-polarized electrons from an Fe Schottky contact. The circular polarization of the QD electroluminescence shows that a 5% electron spin polarization is obtained in the InAs QDs at 300 K, which is remarkably insensitive to temperature. This is attributed to suppression of the spin relaxation mechanisms in the QDs due to reduced dimensionality. These results demonstrate that practical regimes of spin-based operation are clearly attainable in solid state semiconductor devices.Comment: 4 figures, accepted by Appl. Phys. Let