Semiempirical tight-binding modelling of III-N-based heterostructures

In this work, we present a second nearest neighbour sp³s^* semi-empirical tight-binding theory to calculate the electronic band structure of heterostructures based on group III-N binary semiconductors and their ternaries. The model Hamiltonian includes the second nearest neighbour (2nn) interactions, the spin–orbit splitting and the nonlinear variations of the atomic energy levels and the bond length with ternary mole fraction. Using this sp³s^* tight-binding approach, we investigated the electronic band structure of Al_1−xGa_xN/GaN and In_1−xGa_xN/GaN heterostructures as a function of composition and interface strain for the entire composition range (0≤x≤1). There is an excellent agreement between the model predictions and experiment for the principal bandgaps at Γ, L and X symmetry points of the Brillouin zone for AlN, GaN and InN binaries and Al_1−xGa_xN and In_1−xGa_xN ternaries. The model predicts that the composition effects on the valence band offsets is linear, but on the conduction band offsets is nonlinear and large when the interface strain and deformation potential is large.     

Photoluminescence and persistent photoconductivity of Al<Subscript>x</Subscript>Ga<Subscript>1-x</Subscript>N/GaN heterostructures

We have investigated the optical properties of Al_xGa_1-xN/GaN heterostructures (x=0.08, 0.15, 0.33) grown by metal organic chemical vapor deposition on sapphire using photoluminescence (PL) and persistent photoconductivity (PPC) measurements. For the Al_xGa_1-xN/GaN heterostructures (HS) containing high Al composition, we observed an anomalous temperature-dependent photoluminescence and persistent photoconductivity effects. These results show a strong dependence of the physical properties of Al_xGa_1-xN/GaN HS on the Al content and layer thickness. The anomalous temperature-dependent PL is usually attributed to the presence of carrier localization states. These phenomena are explained based on the alloy compositional fluctuations in the Al_xGa_1-xN/GaN HS. From the PPC measurements, the photocurrent (PC) quenching was observed for Al_xGa_1-xN/GaN HS and it is explained by the metastable states formed in the underlying GaN layer. Also, the mechanisms behind the PC quenching and PPC phenomena are explained in detail. PACS 72.20.Jv; 72.40.+w; 78.55.Cr     

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     

First principles study on electronic and optical properties of Al<Subscript>x</Subscript>Ga<Subscript>1−x</Subscript>N and In<Subscript>y</Subscript>Ga<Subscript>1−y</Subscript>N

The band structure, density of states of Al_xGa_1?xN and In_yGa_1?yN was performed by the first-principles method within the local density approximation. The calculated energy gaps of the AlN, Al_0.5Ga_0.5N, GaN, In_0.5Ga_0.5N and InN were 5.48, 4.23, 3.137, 1.274 and 0.504 eV, which were in agreement with the experimental result. The dielectric functions, absorption coefficient and loss function were calculated based on Kramers–Kronig relations. Further more, the relationships between electronic structure and optical properties were investigated theoretically. For Al_xGa_1?xN and In_yGa_1?yN materials, the micromechanism of the optical properties were explained.     

Structural and optical properties of Al1-xInxN epilayers on GaN template grown by metalorganic chemical vapor deposition

This paper reports that Al1 xInxN epilayers were grown on GaN template by metalorganic chemical vapor de-position with an In content of 7%-20%. X-ray diffraction results indicate that all these Al1 xInxN epilayers have a relatively low density of threading dislocations. Rutherford backscattering/channeling measurements provide the exact compositional information and show that a gradual variation in composition of the Al1 xInxN epilayer happens along the growth direction. The experimental results of optical reflection clearly show the bandgap energies of Al1 xInxN epilayers. A bowing parameter of 6.5 eV is obtained from the compositional dependence of the energy gap. The cathodoluminescence peak energy of the Al1 xInxN epilayer is much lower than its bandgap, indicating a relatively large Stokes shift in the Al1 xInxN sample.     

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.     

用肖特基电容电压特性数值模拟法确定调制掺杂AlxGa1-xN/GaN异质结中的极化电荷

研究发展了用肖特基电容电压特性数值模拟确定调制掺杂Al_xGa_1-xN/GaN异质结中极化电荷的方法.在调制掺杂的Al_0.22Ga_0.78N/GaN异质结上制备了Pt肖特基接触,并对其进行了C-V测量.采用三维费米模型对调制掺杂的Al_0.22Ga_0.78N/GaN异质结上肖特基接触的C-V特性进行了数值模拟,分析了改变样品参数对C-V特性的影响.利用改变极化电荷、n-AlGaN 关键词： xGa_1-xN/GaN异质结')" href="#">Al_xGa_1-xN/GaN异质结 极化电荷 电容电压特性 数值模拟     

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.     

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.     

Effects of a cap layer on built-in electric fields of AlxGa1-xN/GaN heterostructures non-destructively probed by Franz-Keldysh oscillations

We have investigated electric field strengths in the Al_xGa_1-xN layer, F_AlGaN's, of Al_xGa_1-xN/GaN heterostructures with and without a GaN cap layer using photoreflectance (PR) spectroscopy. Franz-Keldysh oscillations (FKOs) from the Al_xGa_1-xN layer are clearly observed in the PR spectra. It is found from analysis of the FKOs that stacking of the cap layer causes a remarkable enhancement of F_AlGaN. This fact demonstrates that the FKO profile is a non-destructive probe for a change of built-in electric field strength induced by a cap layer. Numerical calculations of F_AlGaN based on a Schr?dinger-Poisson equation clarify that the magnitude of the enhancement of F_AlGaN is dominated by the cap-layer thickness.     

高组份Al值的AlxGa1-x As和AlxGa1-x As/GaAs/AlxGa1-xAs/GaAs多层结构的MOCVD生长

用自制常压MOCVD系统,在半绝缘GaAs衬底上生长高Al组份Al_xGa_1-xAs（其x值达0.83）,和Al_xGa_1-xAs/GaAs/Al_xGa_1-xAs/GaAs多层结构,表面镜面光亮。生长层厚度从几十到十几μm可控,测试表明外延层晶格结构完整,x值调节范围宽,非有意掺杂低,高纯GaAs外延层载流子浓度n_300K=1.7×10¹⁵cm^-3,n_77K=1.4×10¹⁵cm^-3,迁移率μ_300K=5900cmcm²/V.S,μ_77K=55500cm²/V.S。用电子探针,俄歇能谱仪测不出非有意掺杂的杂质,各层间界面清晰平直。 对GaAs,AlGaAs生长层表面缺陷,衬底偏角生长温度及其它生长条件也进行了初步探讨。     

Si(111)衬底上生长有多缓冲层的六方GaN晶格常数计算和应变分析

利用卢瑟福背散射/沟道技术和高分辨率X射线衍射技术对在Si(111)衬底上利用金属有机化合物气相外延技术(MOVPE)生长有多缓冲层的六方GaN外延膜进行结晶品质计算、晶格常数计算和应变分析. 实验结果表明：GaN外延膜的结晶品质为χ_min=1.54%，已达到完美晶体的结晶品质(χ_min=1%—2%)；GaN外延膜的水平方向和垂直方向晶格常数分别为：a_epi＝0.31903nm，c_epi=0.51837nm，基本达到G 关键词： GaN 高分辨X射线衍射 卢瑟福背散射/沟道 弹性应变     

Stillinger–Weber parameters for In and N atoms

A Stillinger–Weber (SW) type empirical potential for InN is presented in order to realistically describe the atomic structures of In_xGa_1−xN alloys and to calculate the deformation induced by In-rich clusters in InGaN/GaN quantum wells. The SW parameters are optimized by fitting the lattice parameters and the elastic constants of InN in wurtzite and zinc-blende structure, and comparing the energy dependence of the atomic volume in the two configurations. With these parameters, the distribution of indium in random, ordered and cluster configurations of InGaN alloys is investigated. Bond lengths, atomic energies, formation enthalpies and local deformation are calculated and compared with the experimental values.     

高In组分InxGa1－xN/GaN多量子阱材料电致荧光谱的研究

研究了高In组分In_xGa_1-xN/GaN（x≈30%）多量子阱（MQWs）结构 发光二极管样品在不同注入电流下的电致荧光（EL）谱及反常的双峰现象.结果表明：有源区 内建电场在外界电流注入条件下逐渐受屏蔽，这一效应在高In组分In_xGa_{1 -x}N/GaN MQWs材料的发光复合机理中占有重要地位. 关键词： xGa_1-xN/GaN多量子阱')" href="#">In_xGa_1-xN/GaN多量子阱 电致荧光谱 内建电场     

Gd3Al2-xGax合金的磁熵研究

用磁控电弧炉在氩气气氛中熔炼了Gd₃Al_2-xGax(x=0,0.1,0.3,0.5)系列合金.通过X射线粉末衍射和振动样品磁强计研究了样品的结构和磁熵.发现样品都是由Zr₃Al₂相组成的,且GdAlGa系列合金的ΔS_m要比Gd₃Al₂的大,峰值在室温附近,温区较宽,是一种较好的磁致冷材料. 关键词：     

Blue cathodoluminescence from thulium implanted AlxGa1−xN and InxAl1−xN

Room temperature cathodoluminescence (RTCL) was obtained from Tm implanted Al_xGa_1−xN with different AlN contents (in the range 0≤x≤0.2) and from implanted In_xAl_1−xN with different InN contents (x=0.13 and 0.19) close to the lattice match with GaN. The Tm³⁺ emission spectrum depends critically on the host material. The blue emission from Al_xGa_1−xN:Tm peaks in intensity for an AlN content of x0.11. The emission is enhanced by up to a factor of 50 times with an increase of annealing temperature from 1000 to 1300 C. The blue emission from In_0.13Al_0.87N:Tm, annealed at 1200 C, is more than ten times stronger than that from Al_xGa_1−xN:Tm, x≤0.2. However, the intensity decreases significantly as the InN fraction increases from 0.13 to 0.19.     

GaxAlyIn1-x-yN电子结构的第一原理虚晶近似计算

对Ga_xAl_yIn_1-x-yN四元合金材料进行了第一原理的虚晶近似计算.分别计算了在两种不同晶体结构，即纤锌矿结构和闪锌矿结构下的合金电子结构，特别是能隙随混晶比(x,y)的变化.得出了纤锌矿结构下能隙E_g和组分(x,y)的关系式. 关键词：     

Strong electron-phonon interaction effects in modulated transient reflectance spectra of Ga.50In.50P

Time-resolved modulated reflection spectrum below the fundamental edge of MBE-grown direct-gap Ga_xIn_1-xP (x = 0.5) has been studied by using sensitive picosecond excite-probe methods. The spectrum at 77K shows considerable structure in comparison with previous steady-state photoluminescence data. In particular, a strong optical phonon coupling effect has been observed in the excitation spectrum, suggestive of an acceptor bound polaron.     

Band offset calculations applied to III–V nitride quantum well device engineering

Band offset calculations for zinc-blende pseudomorphically strained Al_1−xGa_xN/Al_1−yGa_yN and In_xGa_1−xN/In_yGa_1−yN interfaces have been performed on the basis of the model solid theory combined with ab initio calculations. From the results obtained, we have calculated, separately, the valence and conduction band discontinuities of In_xGa_1−xN/GaN and GaN/Al_1−xGa_xN as a function of the indium and gallium contents respectively. Using the latter results, we have extended our study to simulate band discontinuities for strained Ga_1−xIn_xN/relaxed Al_1−yGa_yN heterointerfaces. Information derived from this investigation will be useful for the design of lattice mismatched heterostructures in modeling optoelectronic devices emitting at ultraviolet to near infrared wavelengths.     

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.