Tight-binding study of the optical properties of GaN/AlN polar and nonpolar quantum wells

The electronic structure of wurtzite semiconductor superlattices (SLs) and quantum wells (QWs) is calculated by using the empirical tight-binding method. The basis used consists of four orbitals per atom (sp³ model), and the calculations include the spin-orbit coupling as well as the strain and electric polarization effects. We focus our study on GaN/AlN QWs wells grown both in polar (C) and nonpolar (A) directions. The band structure, wave functions and optical absorption spectrum are obtained and compared for both cases.     

Optical matrix elements in tight-binding approach of hydrogenated Si nanowires

The dependence of the imaginary part of the dielectric function on the quantum confinement within two different schemes: intra-atomic and interatomic optical matrix elements are applied and compared. The optical spectra of Si nanowires are studied by means of a semi-empirical sp³s* tight-binding supercell model. The surface dangling bonds are passivated by hydrogen atoms. The results show that although the intra-atomic matrix elements are small in magnitude, the interference between these terms and the interatomic matrix elements contributes with nearly 25% of the total absorption. Thus, a quantitative treatment of nanostructures may not be possible without the inclusion of intra-atomic matrix elements.     

Polaron effect-dependent third-order optical susceptibility in a ZnS/CdSe quantum dot quantum well

The effect of the electron-phonon interaction on the third-harmonic is investigated theoretically for electrons confined in a core-shell quantum dot. The interactions of electrons with different phonon modes in the core-shell system, including the confined longitudinal optical (LO) and the interface optical (IO) phonon modes, are investigated. We carried a detailed calculation of third-harmonic generation (THG) process on a ZnS/CdSe core-shell quantum dot as a function of pump photon energy with different incident photon energy and under different sizes. The results reveal that the polaron effects are quite important especially around the peak value of the third-order susceptibility. By increasing the size of the quantum dots, the peaks of χ_THG⁽³⁾ will shift to lower energy, and the intensities of the peaks will increase.     

Electronic structure and optical transitions in Sn and SnGe quantum dots in a Si matrix

Self-assembled quantum dots in the Si-Ge-Sn system have attracted research attention as possible direct band gap materials, compatible with Si-based technology, with potential applications in optoelectronics. In this work, the electronic structure near the Γ-point and the interband optical matrix elements of strained Sn and SnGe quantum dots in a Si matrix are calculated using the eight-band k.p method, and the competing L-valley conduction band states were found by the effective mass method. The strain distribution in the dots was found within the continuum mechanical model. The bulk band-structure parameters, required for the k.p or effective mass calculation for Sn were extracted by fitting to the energy band structure calculated by the non-local empirical pseudopotential method (EPM). The calculations show that the self-assembled Sn/Si dots, with sizes between 4 and 12 nm, have indirect interband transition energies (from the size-quantized valence band states at Γ to the conduction band states at L) between 0.8 and 0.4 eV, and direct interband transitions between 2.5 and 2.0 eV, which agrees very well with experimental results. Similar good agreement with experiment was also found for the recently grown SnGe dots on Si substrate, covered by SiO₂. However, neither of these is predicted to be direct band gap materials, in contrast to some earlier expectations.     

Optical properties of wurtzite GaN/AlN quantum dots grown on non-polar planes: The effect of stacking faults in the reduction of the internal electric field

The optical emission of non-polar GaN/AlN quantum dots has been investigated. The presence of stacking faults inside these quantum dots is evidenced in the dependence of the photoluminescence with temperature and excitation power. A theoretical model for the electronic structure and optical properties of non-polar quantum dots, taking into account their realistic shapes, is presented which predicts a substantial reduction of the internal electric field but a persisting quantum confined Stark effect, comparable to that of polar GaN/AlN quantum dots. Modeling the effect of a 3 monolayer stacking fault inside the quantum dot, which acts as zinc-blende inclusion into the wurtzite matrix, results in an additional 30% reduction of the internal electric field and gives a better account of the observed optical features.     

Reprint of: Optical properties of wurtzite GaN/AlN quantum dots grown on non-polar planes: The effect of stacking faults in the reduction of the internal electric field

The optical emission of non-polar GaN/AlN quantum dots has been investigated. The presence of stacking faults inside these quantum dots is evidenced in the dependence of the photoluminescence with temperature and excitation power. A theoretical model for the electronic structure and optical properties of non-polar quantum dots, taking into account their realistic shapes, is presented which predicts a substantial reduction of the internal electric field but a persisting quantum confined Stark effect, comparable to that of polar GaN/AlN quantum dots. Modeling the effect of a 3 monolayer stacking fault inside the quantum dot, which acts as zinc-blende inclusion into the wurtzite matrix, results in an additional 30% reduction of the internal electric field and gives a better account of the observed optical features.     

Geometric dependence of the dielectric properties of quantum dots arrays

The experimental techniques advances in the formation of artificial crystals based on quantum dots (QD) allow us to think about the possibility of generating novel materials. However, there is a lack of theoretical calculations which permits pre-designing the properties of the new materials. Taking advantage on a theoretical derivation of the electronic dielectric response of semiconductor nano-crystals using a tight binding framework [F. Trani, D. Ninno, G. Iadonisi, Phys. Rev. B 76 (2007) 085326], we calculate the dielectric function of QD arrays of finite size introducing the screening of surface polarization by means of a tuning static electric field. In previous calculations we report drastic geometric effects in the electronic structure of QD super-crystals, as the shape changes in 3D semiconductors, while in 2D the dielectric function peaks correspond to the predicted dipole transitions energies [J.F. Nossa, A.S. Camacho, J.L. Carrillo, Rev. Mex. Fis. 53 (7) (2007) 123]. With the aim of explaining the role of the dimensionality in nanosystems we apply the above method to III–V and II–VI QD 3D supercrystals of several geometries. In this report we study the dielectric behavior of finite 3D supercrystals built up of spherical, cylindrical and conical QD and particularly we discuss the shape dependence of the QD constituents on the response function and therefore on the surface polarization fields of finite arrays. Finally, we compare the results in 3D systems with the 2D systems.     

Impurities in elliptical quantum corrals

Elliptical quantum corrals present interesting properties due to the combination of confinement and focalizing properties. We show here that two magnetic impurities located at the foci of the systems experience an enhanced interaction, as compared to the one they would have in an open surface. These impurities interact via a superexchange AF interaction J with the surface electrons in the ellipse. For small J they are locked in a singlet state, which weakens for larger values of this parameter. When J is much larger than the hopping parameter of the electrons in the ellipse, both spins decorrelate and form a singlet with the nearest electron, thus presenting a confined RKKY-Kondo transition. We can also interpret this behavior via the entanglement or von Neumann entropy between the localized impurities and the itinerant electrons of the ellipse: for small J the entropy is nearly zero while for large J it is maximum.     

Dielectric mismatch effect on coupled impurity states in a freestanding nanowire

We studied the coupled impurity states in a freestanding semiconductor nanowire (NW), within the effective mass approximation and including the effect of the dielectric mismatch, by using finite element method. Bonding and anti-bonding states are found and their energies converge with increasing distance d_i between the two impurities. The dependence of the binding energy on the wire radius R and the distance d_i between the two impurities is investigated, and we compare it with the result of a freestanding NW that contains a single impurity.     

Effect of multicomponent InAsSbP matrix surface on formation of InSb quantum dots at MOVPE growth

Indium-antimonide quantum dots (7–9 × 10⁹ cm²) are produced on an InAs(001) substrate by metal-organic vapor-phase epitaxy at a temperature of T = 440°C. Epitaxial deposition occurred simultaneously onto an InAs binary matrix and an InAsSbP quaternary alloy matrix layer lattice-matched to the InAs substrate in terms of the lattice parameter. Transformation of the quantum-dot shape and size is studied in relation to the chemical composition of the working matrix surface, onto which the quantum dots are deposited. The use of a multicomponent layer makes it possible to control the lattice parameter of the matrix and the strains produced in the system during the formation of self-assembled quantum dots.     

Lateral photoconductivity of multilayer Ge/Si structures with Ge quantum dots

Spectra of lateral photoconductivity of multilayer Ge/Si structures with Ge quantum dots, fabricated by molecular-beam epitaxy are studied. The photoresponse caused by optical transitions between hole levels of quantum dots and Si electronic states was observed in the energy range of 1.1–0.3 eV at T = 78 K. It was shown that the electronic states localized in the region of Si band bending near the Ge/Si interface mainly contribute to lateral photoconductivity. The use of the quantum box model for describing hole levels of quantum dots made it possible to understand the origin of peaks observed in the photoconductivity spectra. A detailed energy-level diagram of hole levels of quantum dots and optical transitions in Ge/Si structures with strained Ge quantum dots was constructed.     

Structural and optical properties of InAs quantum dots grown by molecular beam epitaxy

In this work, we have studied the dependence of the size and luminescence of self-assembled InAs quantum dots (SAQDs) on the growth conditions. The SAQDs were grown on GaAs (1 0 0) substrates by molecular beam epitaxy (MBE). Their structural and optical properties were studied by atomic force microscopy (AFM), and photoluminescence spectroscopy (PL). The growth of the InAs SAQDs was in situ monitored by reflection high-energy electron diffraction (RHEED). The shape and size of the InAs SAQDs were significantly affected by the growth temperature and the arsenic over-pressure. We observe a decrease of the SAQDS density and an increase in their height by increasing the growth temperature, and/or decreasing the arsenic over-pressure. This is accompanied by a remarkable red-shift of the PL emission energy from 1.3 to .     

A model of photoinduced annealing of intrinsic defects in hexagonal CdS<Subscript>x</Subscript>Se<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript> quantum dots

A possible mechanism of photoinduced annealing of intrinsic defects in quantum dots with a hexagonal crystal structure is justified on the basis of the studies of the kinetics of photoinduced decay of luminescence of CdS_xSe_1?x quantum dots synthesized in a glass matrix and ab initio calculations of chemical bond energies at the interface in the n(CdSe)-SiO_x-type cluster. The model proposed implies that photoinduced Se-O bond breaking at the anionic face results in an increase in electric field inside the quantum dot; this field stimulates cadmium vacancy diffusion to the surface. This model accounts for the degradation of luminescence and of the parameters of nonlinear optical devices observed during photoinduced annealing.     

Photoconductivity of Si/Ge multilayer structures with Ge quantum dots pseudomorphic to the Si matrix

Longitudinal photoconductivity spectra of Si/Ge multilayer structures with Ge quantum dots grown pseudomorphically to the Si matrix are studied. Lines of optical transitions between hole levels of quantum dots and Si electronic states are observed. This allowed us to construct a detailed energy-level diagram of electron-hole levels of the structure. It is shown that hole levels of pseudomorphic Ge quantum dots are well described by the simplest “quantum box” model using actual sizes of Ge islands. The possibility of controlling the position of the long-wavelength photosensitivity edge by varying the growth parameters of Si/Ge structures with Ge quantum dots is determined.     

Electronic and optical properties of ordered porous germanium

The electronic band structure and dielectric function of ordered porous Ge are studied by means of a sp³s^* tight-binding supercell model, in which periodical pores are produced by removing columns of atoms along [0 0 1] direction from a crystalline Ge structure and the pore surfaces are passivated by hydrogen atoms. The tight-binding results are compared with ab-initio calculations performed in small supercell systems. Due to the existence of periodicity in these systems, all the electron states are delocalized. However, the results of both electronic band structure and dielectric function show clear quantum confinement effects.     

Exciton enhancement effect on the third harmonic generation in ZnS/CdSe quantum dot quantum well

Exciton enhancement effect on the third-order optical nonlinearities of a ZnS/CdSe quantum dot quantum well (QDQW) has been theoretically studied. The wave functions and eigenenergies of excitons in QDQW have been calculated under the effective-mass approximation. By solving a three-dimensional nonlinear Schrödinger equation and by means of compact density matrix method, the third-order nonlinear susceptibilities for third-harmonic generation (THG) have been calculated in a two energy levels model of QDQW. Firstly, we studied the size effect on THG in QDQW. Then we compared the value of THG with the case that only considering electron states. The results show that the THG is greatly enhanced when compared with the condition just considering electron states.     

Energy levels of a quantum ring in a lateral electric field

The electronic states of a semiconductor quantum ring (QR) under an applied lateral electric field are theoretically investigated and compared with those of a quantum disk of the same size. The eigenstates and eigenvalues of the Hamiltonian are obtained from a direct matrix diagonalization scheme. Numerical calculations are performed for a hard-wall confinement potential and the electronic states are obtained as a function of the electric field and the ratio r₂/r₁, where r₂ (r₁) is the outer (inner) radius of the ring. The effects of decreasing symmetry and mixing on the energy levels and wave functions due to the applied electric field are also studied. The direct optical absorption are reported as a function of the electric field.     

Temperature dependence of the optical energy gap for the CdS<Subscript>x</Subscript>Se<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript> quantum dots

A temperature dependence of the optical energy gap E _g (T) for the CdS_xSe_1?x quantum dots synthesized in a borosilicate glass matrix was investigated in the range of 4.2–500 K. It was demonstrated that this dependence reproduced the dependence E _g (T) for bulk crystals and is described by the Varshni formula for \(\bar r > a_B \) over the entire temperature range. Here, \(\bar r\) is the average dot radius, and a_B is the Bohr radius for the exciton in a bulk crystal. With the transition to quantum dots with \(\bar r > a_B \), a decrease in the thermal coefficient of the band gap and a deviation from the Varshni dependence were observed in the temperature range of 4.2–100 K. The specific features observed are explainable by a decrease in the resulting macroscopic potential of the electron-phonon interaction and by modification of the vibration spectrum for dots as their volume decreases.     

Analysis of thermal emission processes of electrons from arrays of InAs quantum dots in the space charge region of GaAs matrix

We thoroughly analyze admittance spectroscopy data on the temperature dependence of the rate of electron emission from the ground state of InAs quantum dots in the space-charge layer of a Schottky barrier on an n-GaAs matrix. The experimental results are described using a one-dimensional model of thermally activated tunneling with the involvement of virtual states. The shape of the potential barrier to be overcome by emitted electrons is selected by introducing the effective concentration of shallow donors such that the electron binding energies in the quantum dots were similar to those determined from the measured capacitance-voltage characteristics of the investigated structures. The obtained electron-capture cross sections increase with the ground-state binding energy (quantum dot size). The capture cross-section values for InAs quantum dots with average lateral sizes of 9 and 20 nm lie in the ranges 1 × 10^?14?2 × 10^?13 and 4 × 10^?12?2 × 10^?11 cm².     

Determination of the composition and strains in Ge<Subscript>x</Subscript>Si<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>-based nanostructures from Raman spectroscopy data with consideration of the contribution of the heterointerface

The procedure of determining the composition and mechanical strains in Ge_xSi_1?x quantum dots with the use of Raman spectroscopy is substantially refined. The parameter x characterizing the composition is determined by analyzing the intensity of the peaks in the Raman spectra that correspond to the Ge-Ge and Ge-Si bond vibrations, taking into account the Ge-Si bonds at the heterointerface. The strains in the quantum dots are determined by analyzing the position of the Raman peaks, taking into account the data obtained for the composition of the quantum dots.