Macroscopic polarization and thermal conductivity of GaN

We theoretically investigated the effect of macroscopic polarization (sum of spontaneous and piezoelectric polarization) on the thermal conductivity of wurtzite GaN. Macroscopic polarization contributes to the effective elastic constant of the GaN and thus modifies the phonon group velocity. We used the revised phonon velocity to estimate the Debye frequency and temperature. Different phonon scattering rates were calculated as functions of the phonon frequency. The thermal conductivity of GaN was estimated using revised parameters such as the phonon velocity and phonon relaxation rate. The revised thermal conductivity at room temperature increased from 250 to 279 W m⁻¹ K⁻¹ due to macroscopic polarization. The method we developed can be used for thermal budget calculations for GaN optoelectronic devices.     

The effect of macroscopic polarization on intrinsic and extrinsic thermal conductivities of AlN

The effect of macroscopic polarization on thermal conductivity of bulk wurtzite AlN has been theoretically investigated. Our results show that macroscopic polarization modifies the phonon group velocity, Debye frequency and Debye temperature of the AlN. Using revised phonon velocity and Debye temperature, various phonon scattering rates and combined scattering rate are calculated as functions of the phonon frequency at room temperature. The intrinsic and extrinsic thermal conductivities of AlN have been estimated using these modified parameters. The theoretical analysis shows that up to a certain temperature the polarization effect acts as negative effect and reduces the intrinsic and extrinsic thermal conductivities. However, after this temperature both thermal conductivities are significantly enhanced. High phonon velocity and Debye temperature are the reason of this enhancement which happens due to the polarization effect. The revised thermal conductivities at room temperature are found to be increased by more than 20% in AlN due to macroscopic polarization phenomenon. The method we have developed can be taken into account during the simulation of heat transport in optoelectronic nitride devices to minimize the self heating processes.     

First-order Raman scattering in cylindrical wurtzite nanowire

We have presented a theoretical study on electron resonant Raman scattering (ERRS) process associated with the bulk longitudinal optical (LO), surface optical (SO) and quasi-confined (QC) phonon modes in a free-standing wurtzite nanowire (NW). We consider the Fröhlich electron–phonon interaction in the framework of the dielectric continuum model. Numerical calculations on the GaN material reveal that differential cross-section (DCS) is sensitive to the wire size. The bulk LO and high-frequency quasi-confined (QC₊) phonons make main contributions to the DCS and the impact of the SO phonon can be negligible in the ERRS process. Moreover, scattering intensity of the bulk LO phonon is strongly enhanced as the incident photon energy approaches the energy band-gap of the GaN.     

Acoustic phonon engineering in coated cylindrical nanowires

We have theoretically investigated the effect of a coating made of the elastically dissimilar material on the acoustic phonon properties of semiconductor nanowires. It is shown that the acoustic impedance mismatch at the interface between the nanowire and the barrier coating affects dramatically the phonon spectra and group velocities in the nanowires. Coatings made of materials with a small sound velocity lead to compression of the phonon energy spectrum and strong reduction of the phonon group velocities. The coatings made of materials with a high sound velocity have opposite effect. Our calculations reveal substantial re-distribution of the elastic deformations in coated nanowires, which results in modification of the phonon transport properties, and corresponding changes in thermal and electrical conduction. We argue that tuning of the coated nanowire material parameters and the barrier layer thickness can be used for engineering the transport properties in such nanostructures.     

晶格匹配InAlN/GaN和InAlN/AlN/GaN材料二维电子气输运特性研究

文章研究了InAlN/GaN和引入AlN界面插入层形成的InAlN/AlN/GaN材料的输运性质. 样品均在蓝宝石上以脉冲金属有机物化学气相淀积法生长,霍尔迁移率变温特性具有典型的二维电子气(2DEG)特征. 综合各种散射机理包括声学形变势散射、压电散射、极性光学声子散射、位错散射、合金无序散射和界面粗糙度散射,理论分析了温度对迁移率的影响,发现室温下两种材料中2DEG支配性的散射机理都是极性光学波散射和界面粗糙度散射;AlN插入层对InAlN/GaN材料迁移率的改善作用一方面是免除2DEG的合金无序散射,另外还显著改善异质界面,抑制了界面粗糙度散射. 考虑到2DEG密度也是影响其迁移率的重要因素,结合实验数据给出了晶格匹配InAlN/GaN和InAlN/AlN/GaN材料的2DEG迁移率随电子密度变化的理论上限. 关键词： InAlN/GaN 二维电子气 迁移率     

Polaronic effects due to surface optical vibration modes in a freestanding cylindrical wurtzite nanowire

The ground-state polaron self-trapped energy and effective mass due to the surface optical (SO) phonon modes in a freestanding wurtzite GaN nanowire (NW) were studied by means of the Lee–Low–Pines variational approach. Based on the dielectric continuum and Loudon’s uniaxial crystal models, the polar optical phonon modes in the one-dimensional (1D) systems are analyzed, and the vibrating spectra of SO modes and electron–SO phonon coupling functions are discussed and analyzed. The calculations on the ground-state polaron self-trapped energy and correction of effective mass due to the SO phonon modes in the 1D GaN NWs reveal that the polaron self-trapped energy and correction of effective mass are far larger than those in 1D GaAs NW systems. The reasons resulting in this obvious difference in the two 1D structures are mainly due to the different electron–phonon coupling constants and electron effective masses of bulk materials constituting the two types of 1D confined system. Finally, the polaronic properties of the wurtzite 1D GaN NWs have been compared with those of the wurtzite GaN-based two-dimensional quantum wells. The physical origination of these characteristics and their distinction in the different-dimensionality systems has been analyzed in depth.     

纤锌矿AlGaN/AlN/GaN异质结构中光学声子散射影响的电子迁移率

对含有AlN插入层纤锌矿Al_xGa_1-xN/AlN/GaN异质结构,考虑有限厚势垒和导带弯曲的实际 异质结势,同时计入自发极化和压电极化效应产生的内建电场作用,采用数值自洽求解薛定谔方程和泊松方程, 获得二维电子气(2DEG)中电子的本征态和本征能级.依据介电连续模型和Loudon单轴晶体模型, 用转移矩阵法分析该体系中可能存在的光学声子模及三元混晶效应.进一步, 在室温下计及各种可能存在的光学声子散射,推广雷-丁平衡方程方法,讨论2DEG分布及二维电子迁移率的 尺寸效应和三元混晶效应.结果显示: AlN插入层厚度和Al_xGa_1-xN势垒层中Al组分的增加均会 增强GaN层中的内建电场强度,致使2DEG的分布更靠近异质结界面,使界面光学声子强于其他类型的 光学声子对电子的散射作用而成为影响电子迁移率的主导因素.适当调整AlN插入层的厚度和Al组分, 可获得较高的电子迁移率.     

Effects of GaN cap layer thickness on an AlN/GaN heterostructure

In this study, we investigate the effects of GaN cap layer thickness on the two-dimensional electron gas (2DEG) electron density and 2DEG electron mobility of AlN/GaN heterostructures by using the temperature-dependent Hall measurement and theoretical fitting method. The results of our analysis clearly indicate that the GaN cap layer thickness of an AlN/GaN heterostructure has influences on the 2DEG electron density and the electron mobility. For the AlN/GaN heterostructures with a 3-nm AlN barrier layer, the optimized thickness of the GaN cap layer is around 4 nm and the strained a-axis lattice constant of the AlN barrier layer is less than that of GaN.     

Effects of surface charges on phonon properties and thermal conductivity in GaN nanofilms

Surface charges can modify the elastic modulus of nanostructure, leading to the change of the phonon and thermal properties in semiconductor nanostructure. In this work, the influence of surface charges on the phonon properties and phonon thermal conductivity of GaN nanofilm are quantitatively investigated. In the framework of continuum mechanics,the modified elastic modulus can be derived for the nanofilm with surface charges. The elastic model is presented to analyze the phonon properties such as the phonon dispersion relation, phonon group velocity, density of states of phonons in nanofilm with the surface charges. The phonon thermal conductivity of nanofilm can be obtained by considering surface charges. The simulation results demonstrate that surface charges can significantly change the phonon properties and thermal conductivity in a GaN nanofilm. Positive surface charges reduce the phonon energy and phonon group velocity but increase the density of states of phonons. The surface charges can change the size and temperature dependence of phonon thermal conductivity of GaN nanofilm. Based on these theoretical results, one can adjust the phonon properties and temperature/size dependent thermal conductivity in GaN nanofilm by changing the surface charges.     

Raman spectroscopy of optical phonons as a probe of GaN epitaxial layer structural quality

We report on Raman scattering measurements of all Raman-active phonons in wurtzite and zinc blende structure GaN epilayers grown on GaAs (001), GaAs (111)A, and GaAs (111)B oriented substrates by means of molecular beam epitaxy (MBE). Raman spectra are taken from these epilayers at room temperature and 77 K in backscattering geometry. The measured values of the phonon frequencies are in agreement with other studies and with lattice dynamic calculations of phonon modes in GaN zinc blende and wurtzite structures. We show that crystal quality is much better in samples grown on GaAs (111) substrates than in samples grown on GaAs (001) substrates. The observation of disorder-activated modes gives information about sample quality. Comparison of the spectra from different thickness epilayers shows that the GaN is more highly disordered close to the substrate, particularly for the (001) substrates. Received 16 July 1999     

Electron quasi-confined-optical-phonon interactions in wurtzite GaN/AlN quantum wells

The equation of motion for the p-polarization field in a wurtzite GaN/AlN multilayer heterostructure is solved for the quasi-confined-optical-phonon modes based on the dielectric-continuum model and Loudons uniaxial crystal model. The polarization eigenvector, the dispersion relation of the quasi-confined-optical-phonon modes and the electron-quasi-confined-phonon interaction Fröhlich-like Hamiltonian are derived. The analytical formulas can be directly applied to single/multiple quantum wells (QWs) and superlattices. The electron-quasi-confined-phonon coupling functions are investigated for a given AlN/GaN/AlN single QW with full account of the strains of the QW structures and the anisotropy effect of wurtzite crystals. We find that there are two kinds of quasi-confined-optical-phonon modes in the GaN/AlN QWs: the GaN-layer quasi-confined-optical-phonon modes and the AlN-layer quasi-confined-optical-phonon modes. There are infinite quasi-confined-optical-phonon branches, labelled by a quantum number n (n=1,2,...), with definite symmetry with respect to the center of the AlN/GaN/AlN single QW for a given phonon wave number q. The dispersions of the quasi-confined-optical-phonon modes with smaller n are more obvious than the ones with larger n. Moreover, the modes with smaller n are much more important for their electron-quasi-confined-phonon interactions than those with larger n. In most cases, it is enough to consider the modes with n 8 for the electron-quasi-confined-phonon interactions in a single GaN/AlN QW. The higher frequency modes are more significant than the lower ones. The long-wavelength quasi-confined-optical-phonon modes are much more important for the electron-quasi-confined-phonon interactions. The GaN-layer quasi-confined-optical-phonon energies and their electron-quasi-confined-phonon interaction strength are markedly increased due to the strains of the QW structures. The influence of the strains on the the AlN-layer electron-quasi-confined-phonon interactions can be ignored.     

Influence of AlN buffer layer thickness on structural properties of GaN epilayer grown on Si (111) substrate with AlGaN interlayer

We present the growth of GaN epilayer on Si (111) substrate with a single AlGaN interlayer sandwiched between the GaN epilayer and AlN buffer layer by using the metalorganic chemical vapour deposition. The influence of the AlN buffer layer thickness on structural properties of the GaN epilayer has been investigated by scanning electron microscopy, atomic force microscopy, optical microscopy and high-resolution x-ray diffraction. It is found that an AlN buffer layer with the appropriate thickness plays an important role in increasing compressive strain and improving crystal quality during the growth of AlGaN interlayer, which can introduce a more compressive strain into the subsequent grown GaN layer, and reduce the crack density and threading dislocation density in GaN film.     

纤锌矿GaN外延层薄膜热膨胀行为的变温Raman散射研究

本文对纤锌矿结构GaN外延层薄膜的热膨胀行为进行了研究,结合热膨胀系数的物理意义与变温Raman散射时声子频移的变化规律,研究了热膨胀系数与变温Raman散射之间的关系.结果表明:通过测量Raman声子E_2(high),A_1(TO)和E_1(TO)频移与温度之间的线性关系,结合相应声子Gruneisen参数的涵义,可对纤锌矿结构GaN外延层薄膜在一定温度范围内的热膨胀系数进行测量.本文提供了一种表征纤锌矿结构GaN外延层薄膜热膨胀行为的有效方法,为进一步研究III族氮化物外延层薄膜在生长过程中热膨胀系数的匹配、降低外延层薄膜中的位错密度并提高发光二极管的发光效率提供了理论依据.     

蓝宝石衬底上GaN/AlxGa1-xN超晶格插入层对AlxGa1-xN外延薄膜应变及缺陷密度的影响

室温300K下,由于Al_xGa_1-xN的带隙宽度可以从GaN的3.42eV到AlN的6.2eV之间变化,所以Al_xGa_1-xN是紫外光探测器和深紫外LED所必需的外延材料.高质量高铝组分Al_xGa_1-xN材料生长的一大困难就是Al_xGa_1-xN与常用的蓝宝石衬底之间大的晶格失配和热失配.因而采用MOCVD在GaN/蓝宝石上生长的Al_xGa_1-xN薄膜由于受张应力作用非常容易发生龟裂.GaN/Al_xGa_1-xN超晶格插入层技术是释放应力和减少Al_xGa_1-xN薄膜中缺陷的有效方法.研究了GaN/Al_xGa_1-xN超晶格插入层对GaN/蓝宝石上Al_xGa_1-xN外延薄膜应变状态和缺陷密度的影响.通过拉曼散射探测声子频率从而得到材料中的残余应力是一种简便常用的方法,Al_xGa_1-xN外延薄膜的应变状态可通过拉曼光谱测量得到.Al_xGa_1-xN外延薄膜的缺陷密度通过测量X射线衍射得到.对于具有相同阱垒厚度的超晶格,例如4nm/4nm,5nm/5nm,8nm/8nm的GaN/Al_0.3Ga_0.7N超晶格,研究发现随着超晶格周期厚度的增加Al_xGa_1-xN外延薄膜缺陷密度降低,Al_xGa_1-xN外延薄膜处于张应变状态,且5nm/5nmGaN/Al_0.3Ga_0.7N超晶格插入层Al_xGa_1-xN外延薄膜的张应变最小.在保持5nm阱宽不变的情况下,将垒宽增大到8nm,即十个周期的5nm/8nmGaN/Al_0.3Ga_0.7N超晶格插入层使Al_xGa_1-xN外延层应变状态由张应变变为压应变.由X射线衍射结果计算了Al_xGa_1-xN外延薄膜的刃型位错和螺型位错密度,结果表明超晶格插入层对螺型位错和刃型位错都有一定的抑制效果.透射电镜图像表明超晶格插入层使位错发生合并、转向或是使位错终止,且5nm/8nmGaN/Al_0.3Ga_0.7N超晶格插入层导致Al_xGa_1-xN外延薄膜中的刃型位错倾斜30°左右,释放一部分压应变.     

纤锌矿相GaN空穴输运特性的Monte Carlo模拟研究

用全带多粒子Monte Carlo方法模拟纤锌矿相(Wurtzite)GaN空穴输运特性的结果. 用经验赝势法计算得到能带结构数据. 模拟包含了声学声子散射，光学声子散射，极性光学声子散射，压电散射，电离杂质散射及带间散射等散射机理. 计算得到了空穴沿3个主要对称方向上的空穴平均漂移速度和平均能量与电场强度的关系曲线，室温下漂移速度呈现饱和特性. 在所研究的电场范围内，最大平均漂移速度约为6×10⁶cm s^-1，最大空穴平均能量约为0.12eV, 这些值均比电子的相应参数低很多. 还给出了空穴的扩散迁移率与杂质浓度关系的模拟结果. 关键词： 蒙特卡罗 氮化镓 输运特性 能带结构     

Dispersions of quasi-confined optical phonon modes and their electron–phonon interactions in an asymmetric wurtzite AlxGa1−xN / GaN / Aly Ga1−yN quantum well

Within the framework of the dielectric continuum model and Loudon’s uniaxial crystal model, the properties of the quasi-confined (QC) optical phonon dispersions and the electron–QC phonons coupling functions in an asymmetric wurtzite quantum well (QW) are deduced via the method of electrostatic potential expanding. The present theoretical scheme can be treated as a generalization of the QC optical phonons in an ordinary wurtzite double heterostructures QWs, and it can be reduced naturally to the situation of the symmetrical wurtzite QW once a suite of symmetrical parameters are adopted. Numerical computation on an asymmetric AlN/ GaN/ Al_0.15Ga_0.85N wurtzite QW are performed, and a detailed comparison with the case in symmetric wurtzite QW is carried out. The calculated results show that the structural asymmetry of wurtzite QW changes greatly the dispersion behaviors and the electrostatic potential distributions of the QC optical phonon modes.     

Vibration Spectra of Quasi-confined Optical Phonon Modes in an Asymmetric Wurtzite AlxGa1-xN/GaN/AlyGa1-yN Quantum Well

Based on the dielectric continuum model and Loudon's uniaxial crystal model,the properties of the quasiconfined (QC) optical phonon dispersions and the electron-QC phonons coupling functions in an asymmetric wurtzite quantum well (QW) are deduced via the method of electrostatic potential expanding.The present theoretical scheme can naturally reduce to the results in symmetric wurtzite QW once a set of symmetric structural parameters are chosen.Numerical calculations on an asymmetric A1N/GaN/Al0.15Ga0.85N wurtzite QW are performed.A detailed comparison with the symmetric wurtzite QW was also performed.The results show that the structural asymmetry of wurtzite QW changes greatly the dispersion frequencies and the electrostatic potential distributions of the QC optical phonon modes.     

Interface-Optical-Phonon Modes in Quasi-one-dimensional Wurtzite Rectangular Quantum Wires

By employing the dielectric continuum model and Loudon's uniaxial crystal model, the interface optical (IO) phonon modes in a freestanding quasi-one-dimensional (Q1D) wurtzite rectangular quantum wire are derived and analyzed. Numerical calculation on a freestanding wurtzite GaN quantum wire is performed. The results reveal that the dispersion frequencies of IO modes sensitively depend on the geometric structures of the Q1D wurtzite rectangular quantum wires, the free wave-number k_z in z-direction and the dielectric constant of the nonpolar matrix. The degenerating behavior of the IO modes in Q1D wurtzite rectangular quantum wire has been clearly observed in the case of small wave-number k_z and large ratio of length to width of the rectangular crossing profile. The limited frequency behaviors of IO modes have been analyzed deeply, and detailed comparisons with those in wurtzite planar quantum wells and cylindrical quantum wires are also done. The present theories can be looked on as a generalization of that in isotropic rectangular quantum wires, and it can naturally reduce to the case of Q1D isotropic quantum wires once the anisotropy of the wurtzite material is ignored.     

Effect of electron–phonon interaction on surface states in wurtzite nitride semiconductors under pressure

A variational theory is proposed to study the electronic surface states in semi-infinite wurtzite nitride semiconductors under the hydrostatic pressure. The electronic surface state energy level is calculated, by taking the effects of the electron–Surface–Optical–phonon interaction, structural anisotropy and the hydrostatic pressure into account. The numerical computation has been performed for the electronic surface state energy levels, coupling constants and the average penetrating depths of the electronic surface state wave functions under the hydrostatic pressure for wurtzite GaN, AlN and InN, respectively. The results show that electron–Surface–Optical–phonon interaction lowers the electronic surface state energy levels. It is also found that the electronic surface state energy levels decrease with the hydrostatic pressure in wurtzite GaN and AlN. But for wurtzite InN, the case is contrary. It is shown that the hydrostatic pressure raised the influence of electron–phonon interaction on the electronic surface states obviously. The effect of electron–Surface–Optical–phonon interaction under the hydrostatic pressure on the electronic surface states cannot be neglected, in specially, for materials with strong electron–phonon coupling and wide band gap.     

AlN隔离层生长时间对AlGaN/AlN/GaN HEMT材料电学性能的影响

利用金属有机化学气相沉积（MOCVD）设备,在蓝宝石（0001）面上外延不同生长时间AlN隔离层的Al_xGa_1-xN/AlN/GaN结构的高电子迁移率的晶体管（HEMT）,研究了AlN隔离层厚度对HEMT材料电学性能的影响。研究发现采用脉冲法外延（PALE）技术生长AlN隔离层的时间为12 s（1 nm左右）时,HEMT材料的方块电阻最小,电子迁移率为1 500 cm²·V^-1·s^-1,二维电子气（2DEG）浓度为1.16×10¹³ cm^-2。AFM测试结果表明,一定厚度范围内的AlN隔离层并不会对材料的表面形貌产生重大的影响。HRXRD测试结果表明,AlGaN/AlN/GaN具有好的异质结界面。