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Register a new userAtomistic tight-binding study of electronic structure and interband optical transitions in GaBi$_{x}$As$_{1-x}$/GaAs quantum wells
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Large-supercell tight-binding calculations are presented for GaBi$_{x}$As$_{1-x}$/GaAs single quantum wells (QWs) with Bi fractions $x$ of 3.125% and 12.5%. Our results highlight significant distortion of the valence band states due to the alloy disorder. A large full-width-half-maximum (FWHM) is estimated in the ground state interband transition energy ($approx$ 33 meV) at 3.125% Bi, consistent with recent photovoltage measurements for similar Bi compositions. Additionally, the alloy disorder effects are predicted to become more pronounced as the QW width is increased. However, they are less strong at the higher Bi composition (12.5%) required for the design of temperature-stable lasers, with a calculated FWHM of $approx$ 23.5 meV at $x$=12.5%.
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The electron Lande g factor ($g^{*}$) is investigated both experimentally and theoretically in a series of GaBi$_{x}$As$_{1-x}$/GaAs strained epitaxial layers, for bismuth compositions up to $x = 3.8$%. We measure $g^{*}$ via time-resolved photoluminescence spectroscopy, which we use to analyze the spin quantum beats in the polarization of the photoluminescence in the presence of an externally applied magnetic field. The experimental measurements are compared directly to atomistic tight-binding calculations on large supercells, which allows us to explicitly account for alloy disorder effects. We demonstrate that the magnitude of $g^{*}$ increases strongly with increasing Bi composition $x$ and, based on the agreement between the theoretical calculations and experimental measurements, elucidate the underlying causes of the observed variation of $g^{*}$. By performing measurements in which the orientation of the applied magnetic field is changed, we further demonstrate that $g^{*}$ is strongly anisotropic. We quantify the observed variation of $g^{*}$ with $x$, and its anisotropy, in terms of a combination of epitaxial strain and Bi-induced hybridization of valence states due to alloy disorder, which strongly perturbs the electronic structure.
A five-level {Pp} model of the band structure for GaAs-type semiconductors is used to describe the spin $g^*$-factor and the cyclotron mass $m^*_c$ of conduction electrons in GaAs/Ga$_{1-x}$Al$_x$As quantum wells in an external magnetic field parallel to the growth direction. It is demonstrated that the previous theory of the $g^*$-factor in heterostructures is inadequate. Our approach is based on an iteration procedure of solving 14 coupled differential {Pp} equations. The applicability of the iteration procedure is verified. The final eigenenergy problem for the conduction subbands is reduced to two differential equations for the spin-up and spin-down states of consecutive Landau levels. It is shown that the bulk inversion asymmetry of III-V compounds is of importance for the spin $g^*$-factor. Our theory with no adjustable parameters gives an excellent description of experimental data on the electron spin $g^*$-factor in GaAs/Ga$_{0.67}$Al$_{0.33}$As rectangular quantum wells for different well widths between 3 and 12 nm. The same theory describes very well experimental cyclotron masses in GaAs/Ga$_{0.74}$Al$_{0.26}$As quantum wells for the well widths between 6 and 37 nm.
We report results of investigations of structural and transport properties of GaAs/Ga(1-x)In(x)As/GaAs quantum wells (QWs) having a 0.5-1.8 ML thick Mn layer, separated from the QW by a 3 nm thick spacer. The structure has hole mobility of about 2000 cm2/(V*s) being by several orders of magnitude higher than in known ferromagnetic two-dimensional structures. The analysis of the electro-physical properties of these systems is based on detailed study of their structure by means of high-resolution X-ray diffractometry and glancing-incidence reflection, which allow us to restore the depth profiles of structural characteristics of the QWs and thin Mn containing layers. These investigations show absence of Mn atoms inside the QWs. The quality of the structures was also characterized by photoluminescence spectra from the QWs. Transport properties reveal features inherent to ferromagnetic systems: a specific maximum in the temperature dependence of the resistance and the anomalous Hall effect (AHE) observed in samples with both metallic and activated types of conductivity up to ~100 K. AHE is most pronounced in the temperature range where the resistance maximum is observed, and decreases with decreasing temperature. The results are discussed in terms of interaction of 2D-holes and magnetic Mn ions in presence of large-scale potential fluctuations related to random distribution of Mn atoms. The AHE values are compared with calculations taking into account its intrinsic mechanism in ferromagnetic systems.
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend the existing methodology of creating Wannier tight-binding models from first-principles calculations by introducing the symmetrization post-processing step, which enables the production of Wannier-like models that respect the symmetries of the considered crystal. Furthermore, we implement automatic workflows, which allow for producing a large number of tight-binding models for large classes of chemically and structurally similar compounds, or materials subject to external influence such as strain. As a particular illustration, these workflows are applied to strained III-V semiconductor materials. These results can be used for further study of topological phase transitions in III-V quantum wells.
We consider the electronic properties of ferromagnetic bulk GaMnAs at zero temperature using two realistic tight-binding models, one due to Tang and Flatte and one due to Masek. In particular, we study the density of states, the Fermi energy, the inverse participation ratio, and the optical conductivity with varying impurity concentration x=0.01-0.15. The results are very sensitive to the assumptions made for the on-site and hopping matrix elements of the Mn impurities. For low concentrations, x<0.02, Maseks model shows only small deviations from the case of p-doped GaAs with increased number of holes while within Tang and Flattes model an impurity-band forms. For higher concentrations x, Maseks model shows minor quantitative changes in the properties we studied while the results of the Tang and Flatte model exhibit qualitative changes including strong localization of eigenstates with energies close to the band edge. These differences between the two approaches are in particular visible in the optical conductivity, where Maseks model shows a Drude peak at zero frequency while no such peak is observed in Tang and Flattes model. Interestingly, although the two models differ qualitatively the calculated effective optical masses of both models are similar within the range of 0.4-1.0 of the free electron mass.
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