AlN/InN和AlN/GaN超晶格能带结构研究

利用Krönig-Penney 模型和形变势理论,从理论上探讨了纤锌矿型AlN/InN和AlN/GaN超晶格系统的能带结构及不同应变模式对能带结构的影响,计算得到了能带结构随各亚层参量变化的一般性规律、超晶格的能量色散关系、应变造成的影响以及不同亚层厚度的系统禁带宽度和导带第一子禁带宽度.研究发现,通过改变亚层厚度可以从不同形式设计能带结构,应变会改变系统禁带宽度,使带阶和子能带明显窄化,价带结构趋于复杂甚至生成准能带结构.与实验结果对比后发现,该模型适于模拟窄势阱结构超晶格,而对于宽势阱则必须 关键词： AlN/InN和AlN/GaN超晶格 Krönig-Penney模型 应变 子能带     

Electronic,optical, and mechanical properties of BN,AlN, and InN with zinc-blende structure under pressure

In this work, the electronic, optical, and mechanical properties of BN, AlN, and InN under the action of pressure are calculated. For each of these compounds, the energy band structure, band gaps(E~L_g, E~Γ_g, E~X_g), refractive index(n),dielectric constants(ε_∞, ε_0), elastic constants(C_11, C_12, C_44), and relevant parameters such as bulk(B_u), shear(S_h), and Young's(Y_0) moduli are studied, and other important parameters such as bond-stretching(α), bond-bending(β) force constant, internal-strain parameter(ζ), effective charges(e~*_T, Z~*), anisotropy factor(I_s), Poisson's ratio(P_o), Cauchy ratio(C_a), the ductility index(μ_D), and linear compressibility(C0_) are also calculated. The effects of pressure on all studied properties are investigated. Our results are in good agreement with the available experimental and theoretical data for BN,AlN, and InN.     

Estimates of the spontaneous polarization and permittivities of AlN,GaN, InN,and SiC crystals

Physics of the Solid State - The values of spontaneous polarization and permittivities of aluminum, gallium, and indium nitrides, as well as silicon carbide, with a wurtzite structure are...     

Effect of electron-phonon interaction on surface states in zinc-blende GaN,AlN, and InN under pressure

A variational approach is used to study the surface states of electrons in a semi-infinite polar semiconductor under hydrostatic pressure. The effective Hamiltonian and the surface-state levels are derived including the effects of electron-optical phonon interaction and pressure. The numerical computation has been performed for the surface-state energies versus pressure for zinc-blende GaN, AlN, and InN. The results show that the effect of electron-optical phonon interaction lowers the surface-state energy. It is also found that the effect of electron-surface optical phonon interaction is much bigger than the effect of electron-half space longitudinal optical phonon interaction for surface-state levels. It indicates that the surface-state energies and the influence of electron-phonon interaction increase with pressure obviously.Received: 12 June 2003, Published online: 22 September 2003PACS: 63.20.Kr Phonon electron and phonon-phonon interactions - 71.38.-k Polarons and electron-phonon interactions - 73.20.At Surface states, band structure, electron density of states     

The dielectric and dynamical properties of zinc-blende BN, AlN and GaN from first-principle calculation

The ab initio calculations of the electronic structural, dielectric and lattice-dynamical properties of zinc-blende BN, AlN and GaN were presented. The ground-state properties, i.e., the lattice constant, the bulk modulus and band gap, were calculated using a plane-wave-pseudopotential method within the density-function theory. A linear-response approach to the density-function perturb theory was used to derive the Born effective charge, the high-frequency dielectric constants and interatomic force constants for these materials. The interatomic force contants (IFCs) are useful for interpolating the dynamical matrices through the whole Brillouin zone. Phonon frequencies along high-symmetry lines were also obtained by interpolating the dynamical matrices using the interatomic force constants. In this paper, we discussed the difference of dielectric and dynamical properties among zinc-blende BN, AlN and GaN, and meanwhile, also compared these properties with other experimental data available and theoretical values. Generally, the calculations were in good agreement with the other existing experimental data and theoretical values. Supported by the Hunan Provincial Natural Science Foundation of China (Grant No. 05JJ40135) and Xiangnan University Important Science Foundation (Grant No. 2007Z010)     

The charge neutrality level and the fermi level pinning in A<Superscript>3</Superscript>N (BN,AlN, GaN,InN) nitrides

The electronic band structure and position of the charge neutrality level (CNL) in BN, AlN, GaN, and InN compounds with cubic and hexagonal lattices are calculated within the density functional theory (DFT-GGA). It is shown that the charge neutrality level is shifted from the middle of the BN and AlN forbidden band to the upper half of the GaN forbidden band and to the allowed energy region in the InN conduction band as the cation atomic weight increases. This determines semiinsulating properties of BN and AlN, n-type conductivity of GaN, and n ⁺-type conductivity of InN upon saturation of these materials by intrinsic lattice defects due to hard radiation. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 24–31, December, 2008.     

AlN,GaN和InN分子基态的结构和解析势能函数(英文)

采用密度泛函理论的B3LYP/6-311+G(3df)方法优化计算了A1N,GaN和InN分子基态的平衡结构、振动频率和离解能.根据原子分子反应静力学原理,导出了A1N,GaN和InN分子的合理离解极限,利用Murrell-Sorbie势能函数和从头算结果得到基态相应的解析势能函数并由光谱数据和解析势能函数的关系计算了基态的光谱数据(α_e,B_e,ω_e和ω_ex_e),计算结果与实验数据符合得相当好.     

Surface reconstructions on InN and GaN polar and nonpolar surfaces

We report a systematic and comprehensive computational study of surface reconstructions on GaN and InN surfaces in various orientations, including the polar c plane as well as the nonpolar a and m planes. For GaN we have identified several new metallic reconstructions under highly Ga-rich conditions on the nonpolar planes. For InN we find several distinct differences from the GaN case: the absence of a nitrogen-adatom reconstruction on the (0 0 0 1) plane; the presence of a single, metallic reconstruction over the entire stability range on the plane; and In-adlayer reconstructions on the (m) plane. An interesting “inverted polarity” defect structure on the (m) plane is also revealed.     

AlN, GaN and InN (0 0 1) surface electronic band structure

We have studied the electronic band structure of the ideal (0 0 1) surface of AlN, GaN and InN in the zinc-blende phase. We have employed an empirical sp³s^∗d⁵ Hamiltonian with nearest-neighbor interactions including spin-orbit coupling and the surface Green function matching method. We have obtained the different surface states together with their corresponding orbital character and localization in the different layers. A similar physical picture is obtained for the three materials.     

Elastic waves at the (0 0 1) and (1 1 0) surfaces of AlN, GaN and InN

We have studied the acoustic waves in the (0 0 1) and (1 1 0) surfaces of AlN, GaN and InN. We have employed the surface Green function matching method and different sets of calculated elastic constants available in the literature for these materials, because no experimental values are available. Important differences are found for the velocities of the bulk and surface acoustic waves coming from these sets of elastic constants, in such a way that they could be easily measured by ultrasonic and Brillouin techniques. These results together with the expressions obtained here for the velocities of the acoustic waves in high symmetry directions could be used to determine the elastic coefficients of these materials.     

GaN and InN nanowires grown by MBE: A comparison

Morphological, optical and transport properties of GaN and InN nanowires grown by molecular beam epitaxy (MBE) have been studied. The differences between the two materials in respect to growth parameters and optimization procedure was stressed. The nanowires crystalline quality has been investigated by means of their optical properties. A comparison of the transport characteristics was given. For each material a band schema was shown, which takes into account transport and optical features and is based on Fermi level pinning at the surface. PACS 73.30.+y; 73.21.Hb; 73.22.-f     

Chemical shielding properties for BN,BP, AlN,and AlP nanocones: DFT studies

The properties of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) nanocones were investigated by density functional theory (DFT) calculations. The investigated structures were optimized and chemical shielding (CS) properties including isotropic and anisotropic CS parameters were calculated for the atoms of the optimized structures. The magnitudes of CS parameters were observed to be mainly dependent on the bond lengths of considered atoms. The results indicated that the atoms could be divided into atomic layers due to the similarities of their CS properties for the atoms of each layer. The trend means that the atoms of each layer detect almost similar electronic environments. Moreover, the atoms at the apex and mouth of nanocones exhibit different properties with respect to the other atomic layers.     

Vibrational spectra of AlN/GaN superlattices: Theory and experiment

Computer simulation of the dynamics of layered AlN/GaN superlattices is performed to elucidate the microscopic nature of the vibrational states corresponding to the strongest bands in the Raman spectra. Experimental Raman spectra are shown to consist of two groups of lines, one of which exhibits a two-mode behavior and the other shows a one-mode behavior as the relative layer thicknesses are varied. The results of computer simulation and calculations within the dielectric-continuum approximation suggest that the behavior of the observed vibrational modes is dictated by the degree of their localization and that the interlayer coupling is due to long-range dipole-dipole interactions. It is shown that the delocalized modes, which exhibit one-mode behavior, can be used as a sensitive probe of the structure and composition of superlattices.     

Self-organized GaN/AlN hexagonal quantum-dots:strain distribution and electronic structure

This paper presents a finite element method of calculating strain distributions in and around the self-organized GaN/AlN hexagonal quantum dots. The model is based on the continuum elastic theory, which is capable of treating a quantum dot with an arbitrary shape. A truncated hexagonal pyramid shaped quantum dot is adopted in this paper. The electronic energy levels of the GaN/AlN system are calculated by solving a three-dimension effective mass Shrodinger equation including a strain modified confinement potential and polarization effects. The calculations support the previous results published in the literature.     

Amantadine antiparkinsonian drug adsorption on the AlN and BN nanoclusters: A computational study

To find a sensor for Amantadine (AM) antiparkinsonian drug, we studied its interaction with Al₁₂N₁₂ and B₁₂N₁₂ nanoclusters by density functional theory calculations. The AM molecule attaches via its –NH₂ group to the Al or B atoms of Al₁₂N₁₂ or B₁₂N₁₂ with Gibbs free energy change about −31.5 or −26.1 kcal/mol. Increasing the AM concentration, the interaction becomes weaker due to steric effects. The AM adsorbs on the Al₁₂N₁₂ and B₁₂N₁₂ with two different mechanisms, including electrostatic and charge transfer, respectively. The AM significantly reduces the Al₁₂N₁₂ work function from 4.50 to 3.66 eV, increasing the electron field emission. Thus, the AlN cluster may be a work function type sensor. Upon the AM adsorption on the BN cage, the HOMO level is largely destabilized, reducing the E_g from 6.84 to 5.01 eV which largely increases the electrical conductivity. This indicates that the BN cluster may be a potential electronic sensor.     

Theoretical study of CO adsorption on the surface of BN,AlN, BP and AlP nanotubes

Behavior of CO adsorption on the surface of BN, AlN, BP, and AlP nanotubes was investigated using density functional theory calculations, by means of B3LYP and B97D functionals. It was found that energetic feasibility of this process depends on several factors including LUMO energy level of tubes, electron density, and length of the surrounding bonds of adsorbing atoms plus their hybridization. These factors compete against each other to specify the adsorption behavior of the tubes. Frontier molecular orbital theory (FMO) and structural analyses show that high energy level of LUMO and short bond lengths of the tube surfaces prevent the adsorption of CO on BN nanotubes. The results suggest that the AlN nanotubes are energetically the most favorable cases toward the CO adsorption. It was found that B97D functional changes the absolute energy values of B3LYP results, but it doesn't change their relative-order of magnitudes.