Daniel Mourad

A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots

In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled quantum dot with a zincblende structure. For the system under consideration, we find a very good agreement between the results of the microscopic models and the 8-band k.p-formalism, in contrast to a 6+2-band k.p-model, where conduction band and valence band are assumed to be decoupled. This indicates a surprisingly strong coupling between conduction and valence band states for the wide band gap materials GaN and AlN. Special attention is paid to the possible influence of the weak spin-orbit coupling on the localized single-particle wave functions of the investigated structure.

Band gap bowing of binary alloys: Experimental results compared to theoretical tight-binding supercell calculations for CdxZn1-xSe

Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the electronic properties of such semiconductor alloys by a multiband tight-binding model on a finite ensemble of supercells and determine the band gap of the alloy. This treatment allows for an intrinsic reproduction of band bowing effects as a function of the concentration x and is exact in the alloy-induced disorder. In the present paper, we concentrate on bulk CdZnSe as a well-defined model system and give a careful analysis on the proper choice of the basis set and supercell size, as well as on the necessary number of realizations. The results are compared to experimental results obtained from ellipsometric measurements of CdZnSe layers prepared by molecular beam epitaxy (MBE) and photoluminescence (PL) measurements on catalytically grown CdZnSe nanowires reported in the literature.

Determination of valence-band offset at cubic CdSe/ZnTe type-II heterojunctions: A combined experimental and theoretical approach

We present a combined experimental and theoretical approach for the determination of the low-temperature valence band offset (VBO) at CdSe/ZnTe heterojunctions with underlying zincblende crystal structure. On the experimental side, the optical transition of the type II interface allows for a precise measurement of the type II band gap. We show how the excitation-power dependent shift of this photoluminescence (PL) signal can be used for any type II system for a precise determination of the VBO. On the theoretical side, we use a refined empirical tight-binding parametrization in order to accurately reproduce the band structure and density of states around the band gap region of cubic CdSe and ZnTe and then calculate the branch point energy (also known as charge neutrality level) for both materials. Because of the cubic crystal structure and the small lattice mismatch across the interface, the VBO for the material system under consideration can then be obtained from a charge neutrality condition, in good agreement with the PL measurements.

Multiband tight-binding theory of disordered A x B 1- x C semiconductor quantum dots

Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC can be realized by alloying of two pure compound semiconductor materials AC and BC, which allows for a continuous tuning of their absorption and emission spectrum with the concentration x. We use the single-particle energies and wave functions calculated from a multiband sp^3 empirical tight-binding model in combination with the configuration interaction scheme to calculate the optical properties of CdZnSe nanocrystals with a spherical shape. In contrast to common mean-field approaches like the virtual crystal approximation (VCA), we treat the disorder on a microscopic level by taking into account a finite number of realizations for each size and concentration. We then compare the results for the optical properties with recent experimental data and calculate the optical bowing coefficient for further sizes.

Multiband effective bond-orbital model for nitride semiconductors with wurtzite structure

A multiband empirical tight-binding model for group-III-nitride semiconductors with a wurtzite structure has been developed and applied to both bulk systems and embedded quantum dots. As a minimal basis set, we assume one

Tight-binding branch-point energies and band offsets for cubic InN, GaN, AlN, and AlGaN alloys

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Theory of band gap bowing of disordered substitutional II–VI and III–V semiconductor alloys

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Determination of the Fermi level position in dilute magnetic Ga1-xMnxN films

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Structure-related optical fingerprints in the absorption spectra of colloidal quantum dots: Random alloy vs. core/shell systems

orbitals, localized in the unit cell of the hexagonal Bravais lattice, from which one conduction band and three valence bands are formed. Nonvanishing matrix elements up to second-nearest neighbors are taken into account. These matrix elements are determined so that the resulting tight-binding band structure reproduces the known

Electronic and Optical Properties of Group‐III‐Nitride Semiconductor Quantum Dots

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