Theoretical investigation of electronic structure and optical response in relation to the transport properties of Ga1−xInxN (x = 0, 0.25, 0.50, 0.75)

The state-of-the-art all-electron FLPAW method and the BoltzTrap software package based on semi-classical theory were adopted to explore the electronic structure and the optical and thermoelectric properties of Ga_1−xIn_xN. Ga_1−xIn_xN is predicted to be a direct band gap material for all values of x. Moreover, the band gap varies between 2.99 eV and 1.95 eV as x changes. Optical parameters such as the dielectric constant, absorption coefficient, reflectivity and refractive index are calculated and discussed in detail. The doping of In plays an important role in the modulation of the optical constants. The static dielectric constant ɛ(0) of Ga_1−xIn_xN was calculated as 3.95, 3.99, 3.99 and 4.03 at x = 0.00, 0.25, 0.50 and 0.75, respectively. The static refractive index is 2.0 for pure Ga_1−xIn_xN at x = 0.00. The thermal properties varied greatly as x fluctuated. The ternary alloy has large values for the Seebeck coefficient and figure of merit at high temperatures and is thus suitable for thermoelectric applications. Pure Ga_1−xIn_xN at x = 0 exhibited ZT = 0.80 at room temperature, and at higher temperatures, the thermal conductivity decreased with increased In doping.     

Different temperature dependence of carrier transport properties between AlxGa1-xN/InyGa1-yN/GaN and AlxGa1-xN/GaN heterostructures

The temperature dependence of carrier transport properties of AlxGa1-xN/InyGa1-yN/GaN and AlxGa1-xN/GaN heterostructures has been investigated.It is shown that the Hall mobility in Al0.25Ga0.75N/In0.03Ga0.97N/GaN heterostructures is higher than that in Al0.25Ga0.75N/GaN heterostructures at temperatures above 500 K,even the mobility in the former is much lower than that in the latter at 300 K.More importantly,the electron sheet density in Al0.25Ga0.75N/In0.03Ga0.97N/GaN heterostructures decreases slightly,whereas the electron sheet density in Al0.25Ga0.75N/GaN heterostructures gradually increases with increasing temperature above 500 K.It is believed that an electron depletion layer is formed due to the negative polarization charges at the InyGa1-yN/GaN heterointerface induced by the compressive strain in the InyGa1-yN channel,which e-ectively suppresses the parallel conductivity originating from the thermal excitation in the underlying GaN layer at high temperatures.     

Investigation of AlInN HEMT structures with different AlGaN buffer layers grown on sapphire substrates by MOCVD

We investigate the structural and electrical properties of Al_xIn_1–xN/AlN/GaN heterostructures with AlGaN buffers grown by MOCVD, which can be used as an alternative to AlInN HEMT structures with GaN buffer. The effects of the GaN channel thickness and the addition of a content graded AlGaN layer to the structural and electrical characteristics were studied through variable temperature Hall effect measurements, high resolution XRD, and AFM measurements. Enhancement in electron mobility was observed in two of the suggested Al_xIn_1?xN/AlN/GaN/Al_0.04Ga_0.96N heterostructures when compared to the standard Al_xIn_1–xN/AlN/GaN heterostructure. This improvement was attributed to better electron confinement in the channel due to electric field arising from piezoelectric polarization charge at the Al_0.04Ga_0.96N/GaN heterointerface and by the conduction band discontinuity formed at the same interface. If the growth conditions and design parameters of the Al_xIn_1?xN HEMT structures with AlGaN buffers can be modified further, the electron spillover from the GaN channel can be significantly limited and even higher electron mobilities, which result in lower two-dimensional sheet resistances, would be possible.     

The beneficial effects of a p-type GaInN spacer layer on the efficiency of GaInN/GaN light-emitting diodes

Light-emitting diodes (LEDs) with a Mg-doped p-type Ga_1−xIn_xN (0 ≤ x ≤ 0.07) spacer layer located between an undoped GaN spacer layer and the electron blocking layer are investigated. The LEDs are found to have comparable peak efficiency but less efficiency droop when the crystal quality of the p-type Ga_1−xIn_xN spacer layer is well-controlled by lowering the growth temperature and by using a suitable In composition and Mg doping concentration. All LED samples with the p-type spacer layer show a smaller efficiency droop compared to a reference LED having an undoped GaN spacer. Among the sample sets investigated, an optical power enhancement of 12% at 111 A/cm² is obtained when inserting a 5 nm-thick p-type Ga_0.97In_0.03N spacer layer. The results support that carrier transport is the key factor in the efficiency droop observed in GaN-based LEDs.     

Determination of the critical indium composition corresponding to the metal–insulator transition in InxGa1−xN (0.06 ⩽ x ⩽ 0.135) layers

The low-temperature conductivity of In_xGa_1−xN alloys (0.06 ⩽ x ⩽ 0.135) is analyzed as a function of indium composition (x). Although our In_xGa_1−xN alloys were on the metallic side of the metal–insulator transition, neither the Kubo-Greenwood nor Born approach were able to describe the transport properties of the In_xGa_1−xN alloys. In addition, all of the In_xGa_1−xN alloys took place below the Ioeffe–Regel regime with their low conductivities. The observed behavior is discussed in the framework of the scaling theory. With decreasing indium composition, a decrease in thermal activation energy is observed. For the metal–insulator transition, the critical indium composition is obtained as x_c = 0.0543 for In_xGa_1−xN alloys.     

Subband transitions in AlxGa1−xN /GaN/ AlxGa1−xN and AlxGa1−xN /InN/ AlxGa1−xN single quantum wells

We have calculated the spectral regime of subband transitions in Al_xGa_1−xN/GaN and Al_xGa_1−xN/InN single quantum wells. We used a simplified model to account for the internal electric fields, which modify the shape of the quantum well. Some of the parameters for these materials have not yet been firmly established. Therefore, we carried out the analysis for the extremes of the reported values of conduction band discontinuities and band gaps (in the case of InN). This analysis shows that the spectral regime of interband transitions for 1–4 nm thick wells has wavelengths above 0.5 μm for AlGaN/InN and above 0.8 μm for AlGaN/GaN and both heterostructures cover several μm wavelengths. The spectral variation with alloy composition is less pronounced in the Al_xGa_1−xN/InN single quantum wells due to the higher electric field present across the InN quantum well as compared to GaN. The results of these calculations are in good agreement with more rigorous theoretical approaches and available experimental values for Al_xGa_1−xN/GaN.     

The effect of InxGa1−xN back-barriers on the dislocation densities in Al0.31Ga0.69N/AlN/GaN/InxGa1−xN/GaN heterostructures (0.05 ≤ x ≤ 0.14)

Al_0.31Ga_0.69N/AlN/GaN/In_xGa_1?xN/GaN heterostructures grown with the metal-organic chemical vapor deposition (MOCVD) technique with different In_xGa_1?xN back-barriers with In mole fractions of 0.05 ≤ x ≤ 0.14 were investigated by using XRD measurements. Screw, edge, and total dislocations, In mole fraction of back-barriers, Al mole fraction, and the thicknesses of front-barriers and lattice parameters were calculated. Mixed state dislocations with both edge and screw type dislocations were observed. The effects of the In mole fraction difference in the back-barrier and the effect of the thickness of front-barrier on crystal quality are discussed. With the increasing In mole fraction, an increasing dislocation trend is observed that may be due to the growth temperature difference between ultrathin In_xGa_1?xN back-barrier and the surrounding layers.     

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.     

Equilibrium critical thickness for a wurtzite InGaN/GaN heterostructure

We present a finite element model to simulate a combined strained In_xGa_1−xN/GaN heterostructure and an edge misfit dislocation on the basal {0001} slip plane, taking the anisotropic elasticity into account. The introduction of a misfit dislocation partially relaxes the misfit strain. The model directly gives the residual strain, which is the exact strain field stored in the system after relaxation. The critical thickness is then determined based on an overall energy minimization approach including the dislocation core contribution. Compared with the results from other methods and available experimental data, our approach is appropriate for describing the critical thickness of the wurtzite InGaN/GaN material system.     

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.     

Substrate effect on the electronic structure in GaxIn1−xAsySb1−y/GaSb and GaxIn1−xAsySb1−y/InAs

We present a theoretical study of the substrate effect on electronic structure in cubic Ga_xIn_1−xAs_ySb_1−y lattice-matched to GaSb and InAs. Our calculations are based on the empirical pseudopotential formalism within the virtual crystal approximation where the effect of disorder is taken into account. We show that the electronic band structure of the quaternary alloy Ga_xIn_1−xAs_ySb_1−y is altered by the change of substrate for the entire range of alloy compositions x. Moreover, we find that at Ga concentrations (x≤0.8), the ionicity is less important when Ga_xIn_1−xAs_ySb_1−y is lattice-matched to GaSb instead of InAs. The information will be useful for the choice of substrate in the composition range 0–1 and hence for the determination of the lattice-matching conditions for Ga_xIn_1−xAs_ySb_1−y quaternary materials.     

Effect of lattice constant on band-gap energy and optimization and stabilization of high-temperature In x Ga1?x N quantum-dot lasers

We analyze the effect of the lattice constant on the band-gap energy of In _x Ga_1?x N and optimize the structure of the device with a separate-confinement heterostructure. To vary the lattice constants, we change the In molar fraction, which permits us to investigate a wide range of the band gap of the active material employed in diode lasers. In _x Ga_1?x N is a promising active material for high-performance 1.55???m quantum-dot lasers due to its excellent band-gap-energy stability with respect to temperature variations. The band gap of In _x Ga_1?x N decreases from 3.4 to 0.7?eV, and the necessary band gap can be achieved by changing the lattice parameters depending on the device application. It has been found that In_0.86Ga_0.14N can be a promising material for emitting light at a wavelength of 1.55???m.     

Two dimensional electron gas in a hybrid GaN/InGaN/ZnO heterostructure with ultrathin InGaN channel layer

We investigated the influence of an ultrathin InGaN channel layer on two-dimensional electron gas (2DEG) properties in a newly proposed hybrid GaN/In_xGa_1−xN/ZnO heterostructure using numerical methods. We found that 2DEG carriers were confined at InGaN/ZnO and GaN/InGaN interfaces. Our calculations show that the probability densities of 2DEG carriers at these interfaces are highly influenced by the In mole fraction of the InGaN channel layer. Therefore, 2DEG carrier confinement can be adjustable by using the In mole fraction of the InGaN channel layer. The influence of an ultrathin InGaN channel layer on 2DEG carrier mobility is also discussed. Usage of an ultrathin InGaN channel layer with a low indium mole fraction in these heterostructures can help to reduce the short-channel effects by improvements such as providing 2DEG with higher sheet carrier density which is close to the surface and has better carrier confinement.     

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.     

六方相InGaN外延膜的显微Raman散射

用X射线衍射(XRD)技术和显微Raman散射方法对金属有机化学气相沉积(MOCVD)法生长的六方相In_xGa_1-xN薄膜样品进行了研究，观察到了相分离现象和LO声子-等离子耦合模(LPP⁺)，讨论了In_xGa_1-xN的A₁(LO)模被屏蔽的主要物理机制.同时，对Raman谱中E₂和A₁(TO)声子模进行了分析和讨论.在In_xGa_1-xN样品的低温Raman谱中还观察到单电子跃迁产生的Raman散射信号. 关键词： Raman散射 X射线衍射 相分离 应力 LO声子-等离子耦合     

Performance characteristics of deep violet InGaN DQW laser diodes with InGaN/GaN superlattice waveguide layers

The effect of the indium (In) composition of In_xGa_1−xN (GaN) waveguide layers on the performance of deep violet In_0.082Ga_0.918N/GaN double quantum well (DQW) laser diodes (LDs) emitting at 390 nm output emission wavelength has been numerically investigated. Simulation results indicated that by increasing In composition of the In_xGa_1−xN waveguide layers, the threshold current decreases, the slope efficiency, and differential quantum efficiency (DQE) increase, whereas the output power decreases. The increase in the In composition of the InGaN waveguide layers increases the refractive index and consequently increases the optical confinement factor (OCF) which result in the increase in the slope efficiency and DQE and the decrease in the threshold current. The decreasing movement of electron and hole carriers from the bulk waveguide layers to the active regions also causes to decrease the output power. A new LD structure with InGaN/GaN superlattice (SL) waveguide layers has been proposed to exploit the increased OCF of InGaN waveguide structures, and the enhanced electron and hole mobilities and the tunneling effect of the periodic structure of the SL structures. The results also showed that the use of InGaN/GaN SL waveguide structures effectively improves the output power, slope efficiency and DQE and decreases the threshold current of the LD compared with (In)GaN bulk waveguide structure.     

Optical and magnetic properties of (Ga1−xMnx)N/GaN digital ferromagnetic heterostructures

(Ga_1−xMn_x)N/GaN digital ferromagnetic heterostructures (DFHs) and (Ga_1−xMn_x)N/GaN grown on GaN buffer layers by using molecular beam epitaxy have been investigated. The photoluminescence (PL) spectra showed band-edge exciton transitions. They also showed peaks corresponding to the neutral donor-bound exciton and the exciton transitions between the conduction band and the Mn acceptor, indicative of the Mn atoms acting as substitution. The magnetization curves as functions of the magnetic field at 5 K indicated that the saturation magnetic moment in the (Ga_1−xMn_x)N/GaN DFHs decreased with increasing Mn mole fraction and that the saturation magnetic moment and the coercive field in the (Ga_1−xMn_x)N/GaN DFHs were much larger than those in (Ga_1−xMn_x)N thin films. These results indicate that the (Ga_1−xMn_x)N/GaN DFHs hold promise for potential applications in spintronic devices.     

Luminescence emission from Al0.3Ga0.7N/GaN multi quantum disc core/shell nanowire: Numerical approach

In this work, a numerical approach to investigate the room temperature luminescence emission from core/shell nanowire is presented where GaN quantum discs (QDiscs), periodically distributed in Al_xGa_1−xN nanowire, is considered as core and Al_xGa_1−xN as shell. Thin disc shaped (Ring shaped) n-doped region has been placed at the GaN/ Al_xGa_1−xN (Al_xGa_1−xN /air) interface in Al_xGa_1−xN region in axial (radial) directions. To obtain energy levels and related wavefunctions, self-consistent procedure has been employed to solve Schrodinger-Poisson equations with considering the spontaneous and piezoelectric polarization. Then luminescence spectrum is studied in details to recognize the parameters influent in luminescence. The results show that the amount of doping, size of QDiscs and theirs numbers have remarkable effects on the band to band luminescence emission. Our numerical calculations gives some insights into the luminescence emission of core/shell nanowire and exhibits a useful tool to analyze findings in experiments.     

A model for single heterostructure field effect transistors

Single heterostructure field effect transistors are studied within a proposed analytical model for the heterostructure conduction band potential profile. An expression for the bias potential closing the conduction channel between drain and source is derived as a function of growth parameters and bias. In particular we study a field effect transistor based on Al_xGa_1−xN/GaN. The quantum well potential is modelled along the lines of the local density Thomas-Fermi approximation with the inclusion of exchange effects. Recent experimental results on two-dimensional electron gas density in this kind of systems are explained.     

Microscopic indium distribution and electron localization in zinc blende InGaN alloys and InGaN/GaN strained quantum wells

In order to give an atomic level understanding of the light emission mechanism and seek In distribution patterns closely related to the elusive electron localization centers, we optimize the crystal structure of zinc blende In _x Ga_1−x N (0≤x≤1) alloys with different In distributions and investigate their electronic structures using first-principles calculations. Our results show that In _x Ga_1−x N forms a random alloy, in which several-atom In–N clusters and In–N chains can exist stably with a high concentration due to their small formation energy. These In–N clusters and chains form more easily in zinc blende structure than in wurtzite structure. The band gap of zinc blende In _x Ga_1−x N alloys insensitively depends on the In distribution. Moreover, we find that both small In–N clusters and straight In–N chains with three or more In atoms, acting as radiative recombination centers, highly localize the electrons of the valence band maximum state and dominate the light emission of Ga-rich In _x Ga_1−x N alloys. The strains of In _x Ga_1−x N layers can enhance the electron localization in In _x Ga_1−x N/GaN strained quantum wells. Our results are in good agreement with experiments and other calculations.