Polar Mixing Optical Phonon Spectra in Wurtzite GaN Cylindrical Quantum Dots： Quantum Size and Dielectric Effects

The interface-optical-propagating （IO-PR） mixing phonon modes of a quasi-zero-dimensional （QOD） wurtzite cylindrical quantum dot （QD） structure are derived and studied by employing the macroscopic dielectric continuum model. The analytical phonon states of IO-PR mixing modes are given. It is found that there are two types of IO-PR mixing phonon modes, i.e. p-IO//z-PR mixing modes and the z-IO//p-PR mixing modes existing in QOD wurtzite QDs. And each IO-PR mixing modes also have symmetrical and antisymmetrieal forms. Via a standard procedure of field quantization, the Frohlich Hamiltonians of electron-（IO-PR） mixing phonons interaction are obtained. Numerical calculations on a wurtzite GaN cylindrical QD are performed. The results reveal that both the radial-direction size and the axial-direction size as well as the dielectric matrix have great influence on the dispersive frequencies of the IO-PR mixing phonon modes. The limiting features of dispersive curves of these phonon modes are discussed in depth. The phonon modes ＂reducing＂ behavior of wurtzite quantum confined systems has been observed obviously in the structures. Moreover, the degenerating behaviors of the IO-PR mixing phonon modes in wurtzite QOD QDs to the IO modes and PR modes in wurtzite Q2D QW and QID QWR systems are analyzed deeply from both of the viewpoints of physics and mathematics.     

纤锌矿结构Zn1-xMgxO电子结构及吸收光谱的第一性原理研究

采用第一性原理计算方法,计算了纤锌矿结构Zn_1-xMg_xO(x=0,00625,0125,025)的电子结构及吸收光谱. 计算结果表明,Mg的掺入使ZnO的电子结构发生了较大的改变,与Mg邻近的O原子得到电子的数目明显增大,进而O原子返回部分电子给邻近Zn原子. Zn-O间相互作用减弱,禁带宽度变大,这也从同一合金中Zn4s上移的程度得到证实. 其吸收光谱也随着Mg的掺入出现蓝移现象,其吸收边对应波长分别为379, 关键词： 第一性原理计算 电子结构 吸收光谱 纤锌矿结构ZnO     

Screening influence on the Stark effect of impurity states in strained wurtzite GaN/AlxGa1-xN heterojunctions under pressure

The screening effect of the random-phase-approximation on the states of shallow donor impurities in free strained wurtzite GaN/Al x Ga 1 x N heterojunctions under hydrostatic pressure and an external electric field is investigated by using a variational method and a simplified coherent potential approximation.The variations of Stark energy shift with electric field,impurity position,Al component and areal electron density are discussed.Our results show that the screening dramatically reduces both the blue and red shifts as well as the binding energies of impurity states.For a given impurity position,the change in binding energy is more sensitive to the increase in hydrostatic pressure in the presence of the screening effect than that in the absence of the screening effect.The weakening of the blue and red shifts,induced by the screening effect,strengthens gradually with the increase of electric field.Furthermore,the screening effect weakens the mixture crystal effect,thereby influencing the Stark effect.The screening effect strengthens the influence of energy band bending on binding energy due to the areal electron density.     

Nonlinear dynamics in wurtzite InN diodes under terahertz radiation

We carry out a theoretical study of nonlinear dynamics in terahertz-driven n+ nn+ wurtzite InN diodes by using time-dependent drift diffusion equations.A cooperative nonlinear oscillatory mode appears due to the negative differential mobility effect,which is the unique feature of wurtzite InN aroused by its strong nonparabolicity of the Γ 1 valley.The appearance of different nonlinear oscillatory modes,including periodic and chaotic states,is attributed to the competition between the self-sustained oscillation and the external driving oscillation.The transitions between the periodic and chaotic states are carefully investigated using chaos-detecting methods,such as the bifurcation diagram,the Fourier spectrum and the first return map.The resulting bifurcation diagram displays an interesting and complex transition picture with the driving amplitude as the control parameter.     

Transformation of Wurtzite ZnO to a New Triclinic Nanoporous ZnO Phase via Hydrothermal Treatment with Metformin for Designing Proton Conducting Material

Zinc oxide is one of the most widely studied semiconductor metal oxides, which predominantly crystallizes as hexagonal wurtzite and often cubic zinc-blende phases. Here we report the transformation of the highly stable wurtzite ZnO to a new triclinic phase NZO-2 by using metformin as a template during post-synthesis hydrothermal treatment. This crystalline phase of the material NZO-2 has been identified through the refinement of the powder XRD data. NZO-2 possesses porous rod like particle morphology consisting of the self-assembly of 3–7 nm size spherical nanoparticles and interparticle nanoscopic voids spaces. NZO-2 has been surface phosphorylated and the resulting material displayed good proton conductivity. Further, NZO-2 displayed ultra-low band gap of 1.74 eV, thereby responsible for red emission under high energy laser excitation and this may open new opportunities in optoelectronic application of ZnO.     

Mn掺杂ZnO光学特性的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了纤锌矿ZnO及不同量Mn 掺杂ZnO 晶体的电子结构，分析了掺杂对ZnO 晶体的能带结构、电子态密度、差分电荷分布的影响. 计算结果表明，随着Mn 掺杂含量的增加，ZnO 禁带宽度相应增加并且对紫外吸收区的光吸收能力也随之增强.     

Anisotropy Effects on Polar Optical Vibrations in a Freestanding Wurtzite Cylindrical Quantum Dot

The properties of polar optical phonon vibrations in a quasi-zero- dimensional （QOD） anisotropic wurtzite cylindrical quantum dot （QD） are analyzed based on the dielectric continuum model and Loudon＇s uniaxial crystal model. The analytical electrostatic potentials of the phonon vibrations in the systems are deduced and solved exactly. The result shows that there exist four types of polar mixing optical phonon modes in the QOD wurtzite cylindrical QD systems. The dispersive equations and electron-phonon coupling function for the quasi-confined-half-space （QC-HS） mixing modes are derived and discussed. It is found that once the radius or the height of the QD approach infinity, the dispersive equations of the QC-HS mixing modes in the QOD cylindrical QD can naturally reduce to those of the QC and HS modes in Q2D QWs or Q1D QWWs systems. This has been analyzed reasonably from both of physicM and mathematical viewpoints.