Electronic structures of zigzag AlN, GaN nanoribbons and AlxGa1−xN nanoribbon heterojunctions: First-principles study

The electronic and structural properties of zigzag aluminum nitride (AlN), gallium nitride (GaN) nanoribbons and Al_xGa_1−xN nanoribbon heterojunctions are investigated using the first-principles calculations. Both AlN and GaN ribbons are found to be semiconductor with an indirect band gap, which decreases monotonically with the increased ribbon width, and approaching to the gaps of their infinite two dimensional graphitic-like monolayer structures, respectively. Furthermore, the band gap of Al_xGa_1−xN nanoribbon heterojunctions is closely related to Al (and/or Ga) concentrations. The Al_xGa_1−xN nanoribbon of width n=8 shows a continuously band gap varying from about 2.2 eV-3.1 eV as x increases from 0 to 1. The large ranged tunable band gaps in such a quasi one dimension structure may open up new opportunities for these AlN/GaN based materials in future optoelectronic devices.     

Magnetotransport, optical, and electronic subband properties in AlxGa1−xN/AlN/GaN heterostructures

The Shubnikov-de Haas (S-dH) results at 1.5 K for Al_xGa_1−xN/AlN/GaN heterostructures and the fast Fourier transformation data for the S-dH data indicated the occupation by a two-dimensional electron gas (2DEG) of one subband in the GaN active layer. Photoluminescence (PL) spectra showed a broad PL emission about 30 meV below the GaN exciton emission peak at 3.474 eV that could be attributed to recombination between the 2DEG occupying in the AlN/GaN heterointerface and photoexcited holes. A possible subband structure was calculated by a self-consistent method taking into account the spontaneous and piezoelectric polarizations, and one subband was occupied by 2DEG below the Fermi level, which was in reasonable agreement with the S-dH results. These results can help improve understanding of magnetotransport, optical, and electronic subband properties in Al_xGa_1−xAs/AlN/GaN heterostructures.     

Numerical optimization of carrier confinement characteristics in (AlxGa1−xN/AlN)SLs/GaN heterostructures

We present numerical optimization of carrier confinement characteristics in (Al_xGa_1−xN/AlN)SLs/GaN heterostructures in the presence of spontaneous and piezoelectrically induced polarization effects. The calculations were made using a self-consistent solution of the Schrödinger, Poisson, potential and charge balance equations. It is found that the sheet carrier density in GaN channel increases nearly linearly with the thickness of AlN although the whole thickness and equivalent Al composition of Al_xGa_1−xN/AlN superlattices (SLs) barrier are kept constant. This result leads to the carrier confinement capability approaches saturation with thicknesses of AlN greater than 0.6 nm. Furthermore, the influence of carrier concentration distribution on carrier mobility was discussed. Theoretical calculations indicate that the achievement of high sheet carrier density is a trade-off with mobility.     

The influence of chemical treatment and thermal annealing on AlxGa1−xN surfaces: An XPS study

The influences of chemical treatment and thermal annealing of Al_xGa_1−xN (x = 0.20) have been investigated by X-ray photoelectron spectroscopy (XPS). XPS analysis showed that successive chemical treatments and annealing produced changes in the stoichiometry of the Al_xGa_1−xN surface, with the surface concentration of N increasing and Al and Ga decreasing with increasing temperature. Band bending occurred at the Al_xGa_1−xN surface, in parallel with the observed changes in stoichiometry. These results are discussed in the context of the creation of surface states via the activation of vacancies and induced by defects. These findings point towards the possibility of selecting and/or engineering the band structure at Al_xGa_1−xN surfaces through a combination of surface preparation and annealing.     

Effect of Al mole fraction on structural and electrical properties of AlxGa1−xN/GaN heterostructures grown by plasma-assisted molecular beam epitaxy

The effect of Al mole fractions on the structural and electrical properties of Al_xGa_1−xN/GaN thin films grown by plasma-assisted molecular beam epitaxy (PA-MBE) on Si (1 1 1) substrates has been investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), and current-voltage (I-V) measurements. X-ray results revealed that the AlGaN/GaN/AlN was epitaxially grown on Si substrate. By applying Vegard's law, the Al mole fractions of Al_xGa_1−xN samples were found to be 0.11, 0.24, 0.30 and 0.43, respectively. The structural and morphology results indicated that there is a relatively larger tensile strain for the sample with the smallest Al mole fraction; while a smaller compressive strain and larger grain size appear with Al mole fraction equal to 0.30. The strain gets relaxed with the highest Al mole fraction sample. Finally, the linear relationship between the barrier height and Al mole fraction was obtained.     

Structural and optical properties of an InxGa1−xN/GaN nanostructure

The structural and optical properties of an In_xGa_1−xN/GaN multi-quantum well (MQW) were investigated by using X-ray diffraction (XRD), atomic force microscopy (AFM), spectroscopic ellipsometry (SE) and photoluminescence (PL). The MQW structure was grown on c-plane (0 0 0 1)-faced sapphire substrates in a low pressure metalorganic chemical vapor deposition (MOCVD) reactor. The room temperature photoluminescence spectrum exhibited a blue emission at 2.84 eV and a much weaker and broader yellow emission band with a maximum at about 2.30 eV. In addition, the optical gaps and the In concentration of the structure were estimated by direct interpretation of the pseudo-dielectric function spectrum. It was found that the crystal quality of the InGaN epilayer is strongly related with the Si doped GaN layer grown at a high temperature of 1090 °C. The experimental results show that the growth MQW on the high-temperature (HT) GaN buffer layer on the GaN nucleation layer (NL) can be designated as a method that provides a high performance InGaN blue light-emitting diode (LED) structure.     

Alloy effects in Ga1−xInxN/GaN heterostructures

We show that the large band offsets between GaN and InN and the heavy carrier effective masses preclude the use of the virtual crystal approximation to describe the electronic structure of Ga_1−xIn_xN/GaN heterostructures, while this approximation works very well for the Ga_1−xIn_xAs/GaAs heterostructures.     

Numerical optimization of In-mole fractions and layer thicknesses in AlxGa1−xN/AlN/GaN high electron mobility transistors with InGaN back barriers

The effects of the In-mole fraction (x) of an In_xGa_1−xN back barrier layer and the thicknesses of different layers in pseudomorphic Al_yGa_1−yN/AlN/GaN/In_xGa_1−xN/GaN heterostructures on band structures and carrier densities were investigated with the help of one-dimensional self-consistent solutions of non-linear Schrödinger-Poisson equations. Strain relaxation limits were also calculated for the investigated Al_yGa_1−yN barrier layer and In_xGa_1−xN back barriers. From an experimental point of view, two different optimized structures are suggested, and the possible effects on carrier density and mobility are discussed.     

Photoluminescence investigation of ferromagnetic Ga1−xMnxN layers with GaN templates grown on sapphire (0 0 0 1) substrates

We have investigated the temperature and composition dependent photoluminescence (PL) spectra in Ga_1−xMn_xN layers (where x ≈ 0.1-0.8%) grown on sapphire (0 0 0 1) substrates using the plasma-enhanced molecular beam epitaxy technique. The efficient PL is peaked in the red (1.86 eV), yellow (2.34 eV), and blue (3.29 eV) spectral range. The band-gap energy of the Ga_1−xMn_xN layers decreased with increasing temperature and manganese composition. The band-gap energy of the Ga_1−xMn_xN layers was modeled by the Varshni equation and the parameters were determined to be α = 2.3 × 10⁻⁴, 2.7 × 10⁻⁴, 3.4 × 10⁻⁴ eV/K and β = 210, 210, and 230 K for the manganese composition x = 0.1%, 0.2%, and 0.8%, respectively. As the Mn concentration in the Ga_1−xMn_xN layers increased, the temperature dependence of the band-gap energy was clearly reduced.     

Effect of pressure on the energy band gaps of wurtzite GaN and AlN and electronic properties of their ternary alloys AlxGa1−xN

Using the Empirical Pseudopotential Method (EPM) combined with an improved Virtual Crystal Approximation (VCA), where the effect of compositional disorder is included as an effective periodic potential, we have calculated the electronic band structure of GaN and AlN under hydrostatic pressure up to 200 kbar and 160 kbar, respectively. The behavior of electronic properties of their alloys Al_xGa_1−xN in the wurtzite structure have been predicted at zero pressure, for the entire range of alloy concentrations.     

First principles investigation of optical properties of zinc-blende AlxGa1−xAs1−yNy materials

We have performed a first-principle Full Potential Linearized Augmented Plane Waves calculation within the local density approximation (LDA) to the zinc-blende Al_xGa_1−xAs_1−yN_y to predict its optical properties as a function of N and Al mole fractions. The accurate calculations of electronic properties such as band structures and optical properties like refractive index, reflectivity and absorption coefficient of Al_xGa_1−xAs and Al_xGa_1−xAs_1−yN_y with x≤0.375 and y up to 4% are presented. Al_xGa_1−xAs on GaAs have a lattice mismatch less than 0.16% and the lattice constant of Al_xGa_1−xAs has a derivation parameter of 0.0113±0.0024. The band gap energies are calculated by LDA and the band anticrossing model using a matrix element of C_MN=2.32 and a N level of E_N=(1.625+0.069x) eV. The results show that Al_xGa_1−xAs can be very useful as a barrier layer in separate confinement heterostructure lasers and indicate that the best choice of x and y Al_xGa_1−xAs_1−yN_y could be an alternative to Al_xGa_1−xAs when utilized as active layers in quantum well lasers and high-efficiency solar cell structures.     

Intersubband transition in symmetric AlxGa1 − xN/GaN double quantum wells with applied electric field

Influence of the applied electric field (AEF) on the intersubband transitions (ISBTs) in symmetric Al_xGa_1 − xN/GaN double quantum wells (DQWs) is investigated by self-consistent calculation. It is found that three- and four-energy-level DQWs can be realized when suitable electric field is applied. When the AEF is 0.93 MV/cm, the 1_odd-2_even ISBT has a comparable absorption coefficient with the 1_even-2_odd ISBT, and the four-energy-level DQWs are realized. The wavelengths of the 1_odd-2_even and 1_even-2_odd ISBTs are located at 1.31 and 1.62 μm, respectively. When the AEF is 1.10 MV/cm, the 1_odd-2_even and 1_odd-2_odd ISBTs have comparable absorption coefficients, and the three-energy-level DQWs are realized. The wavelengths of the 1_odd-2_even and 1_odd-2_odd ISBTs are located at 1.30 and 1.55 μm, respectively. The results suggest promising application to two-color optoelectronic devices operating within optical communication wavelength band, and this study also provides a method for realizing the two-color optoelectronic devices by using the AEF.     

Theoretical study on InxGa1−xN/GaN quantum dots solar cell

In this work, the structure of In_xGa_1−xN/GaN quantum dots solar cell is investigated by solving the Schrödinger equation in light of the Kronig-Penney model. Compared to p-n homojunction and heterojunction solar cells, the In_xGa_1−xN/GaN quantum dots intermediate band solar cell manifests much larger power conversion efficiency. Furthermore, the power conversion efficiency of quantum dot intermediate band solar cell strongly depends on the size, interdot distance and gallium content of the quantum dot arrays. Particularly, power conversion efficiency is preferable with the location of intermediate band in the middle of the potential well.     

Observation of the transition from diffusive regime to ballistic regime of the 2DEG transport property in AlxGa1−xN/GaN heterostructures

Electron–electron interaction effect of the two-dimensional electron gas (2DEG) in Al_xGa_1−xN/GaN heterostructures has been investigated by means of magnetotransport measurements at low temperatures. From the temperature dependence of the longitudinal conductivity of the heterostructures, a clear transition region has been observed. Based on the theoretical analysis, we conclude that this region corresponds to the transition from the diffusive regime to the ballistic regime of the 2DEG transport property. The interaction constant is determined to be −0.423, which is consistent with the theoretical prediction. However, the critical temperature for the transition, which is 8 K in Al_xGa_1−xN/GaN heterostructures, is much higher than the theoretical prediction.     

The role of strain in controlling the surface morphology of AlxGa1−xN following in situ treatment with SiH4 and NH3

Treatment of GaN with SiH₄ and NH₃ increases the size of surface pits associated with threading dislocations, allowing them to be easily imaged by atomic force microscopy. Here, we assess the effect of a similar treatment on Al_xGa_1−xN surfaces for x ≤ 0.4. For relaxed Al_xGa_1−xN epilayers, an increase in the observed size and density of threading dislocation pits is observed. However, if the Al_xGa_1−xN is under tensile strain, the treatment results in the appearance of nanometre-scale surface hillocks. These hillocks may prevent observation of the dislocation pits. The hillocks are found to consist of crystalline Al_xGa_1−xN, and hence are suggested to be formed by strain driven etching or transformation of the surface by SiH₄ and NH₃.     

Optical gain spectra of unstrained graded GaAs/AlxGa1 − xAs quantum well laser

We have calculated the optical gain spectra in unstrained graded GaAs/Al_xGa_1 − xAs single quantum well lasers as a function of the energy of the radiation, the quantum well width and the interface thickness. The optical gain spectra were calculated using the density matrix approach (Luttinger–Kohn method), considering the parabolic band model (conduction band), all subband mixing between the heavy and light holes (valence band), and the transversal electrical light polarization. Our results show that the optical peak gain is sensitive to the width and the graded profile of the interfaces, and is blue-shifted as a function of the interface width.     

Optical properties of high-Al-content crack free AlxGa1−xN (x<0.67) films grown on Si(111) by molecular-beam epitaxy

We report on the optical properties of high-Al-content crack free Al_xGa_1−xN (x<0.67) films grown by molecular-beam epitaxy on Si(111) substrates using ammonia as nitrogen source. The energetic position of the A free exciton as a function of the Al content is determined from photoluminescence and reflectivity measurements at low temperature. A bowing parameter of b=1 eV is deduced from these measurements. The excitonic linewidth increases as a function of Al concentration. The observed variation agrees very well with the one calculated using a model in which the broadening effect is assumed to be due to alloy compositional disordering.     

Effect of thermal annealing on ohmic contacts properties of undoped and Si-doped AlxGa1−xN on Si (1 1 1) substrate grown by PA-MBE

In this work, we study the ohmic contact properties of titanium (Ti)/aluminum (Al) bi-layer contacts on undoped and n-type doped Al_xGa_1−xN grown on silicon (1 1 1) substrates by radio frequency nitrogen plasma-assisted molecular beam epitaxy (PA-MBE). The electrical stability of the contacts at various annealing temperatures of 400, 500, 600 and 700 °C were investigated. Specific contact resistivity was determined using transmission line method (TLM) and current–voltage (I–V) measurements. The results reveal that the bi-layer scheme was sensitive to the change of annealing temperatures and annealing time. The optimal value of specific contact resistivities was obtained at annealing temperature of 600 °C for both samples. However, the values of n-type doped sample exhibited better results compared with the undoped sample.     

Theoretical research on optical properties and quantum efficiency of Ga1−xAlxN photocathodes

In order to design the optimal component structure of transmission-mode (t-mode) Ga_1−xAl_xN photocathode, the optical properties and quantum efficiency of Ga_1−xAl_xN photocathodes are simulated. Based on thin film principle, optical model of t-mode Ga_1−xAl_xN photocathodes is built. And the quantum efficiency formula is put forward. Results show that Ga_1−xAl_xN photocathodes can satisfy the need of detectors with “solar blind” property when the Al component is bigger than 0.375. There is an optimal thickness of Ga_1−xAl_xN layer to get highest quantum efficiency, and the optimal thickness is 0.3 μm. There is close relation between absorptivity and quantum efficiency, which is in good agreement with the “three-step” model. This work gives a reference for the experimental research on the Ga_1−xAl_xN photocathodes.     

Principal energy band gaps of the quaternary alloy AlxGa1−xSbyAs1−y

The correlated function expansion (CFE) interpolation procedure was presented to efficiently estimate principal energy band gaps and lattice constants of the quaternary alloy Al_xGa_1−xSb_yAs_1−y over the entire composition variable space. The lattice matching conditions between x and y for the alloy Al_xGa_1−xSb_yAs_1−y substrated to InAs and GaSb were obtained by optimizing the alloy lattice constant to that of the substrates. The corresponding principal band gaps (E(Γ), E(L), and E(X)) were also calculated along the lattice matching condition on each substrate (InAs and GaSb).