表面结构和生长方向对WO3纳米线电子结构影响的第一性原理研究

The effects of the surface and orientation of a WO₃ nanowire on the electronic structure are investigated by using first principles calculation based on density functional theory（DFT）.The surface of the WO3 nanowire was terminated by a bare or hydrogenated oxygen monolayer or bare WO₂ plane,and the[010]- and[001]-oriented nanowires with different sizes were introduced into the theoretical calculation to further study the dependence of electronic band structure on the wire size and orientation.The calculated results reveal that the surface structure, wire size and orientation have significant effects on the electronic band structure,bandgap,and density of states （DOS） of the WO₃ nanowire.The optimized WO₃ nanowire with different surface structures showed a markedly dissimilar band structure due to the different electronic states near the Fermi level,and the O-terminated[001] WO₃ nanowire with hydrogenation can exhibit a reasonable indirect bandgap of 2.340 eV due to the quantum confinement effect,which is 0.257 eV wider than bulk WO₃.Besides,the bandgap change is also related to the orientation-resulted surface reconstructed structure as well as wire size.     

Electronic structure and optical properties of F-doped β-Ga2O3 from first principles calculations

The effects of F-doping concentration on geometric structure, electronic structure and optical property of β-Ga₂O₃ were investigated. All F-doped β-Ga₂O₃ with different concentrations are easy to be formed under Ga-rich conditions, the stability and lattice parameters increase with the F-doping concentration. F-doped β-Ga₂O₃ materials display characteristics of the n-type semiconductor, occupied states contributed from Ga 4s, Ga 4p and O 2p states in the conduction band increase with an increase in F-doping concentration. The increase of F concentration leads to the narrowing of the band gap and the broadening of the occupied states. F-doped β-Ga₂O₃ exhibits the sharp band edge absorption and a broad absorption band. Absorption edges are blue-shifted, and the intensity of broad band absorption has been enhanced with respect to the fluorine content. The broad band absorption is ascribed to the intra-band transitions from occupied states to empty states in the conduction band.     

锐钛矿TiO2(101)面电子性质和光学性质的第一性原理研究

The TiO₂（101） surface was studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory,with emphasis on the structure,surface energy,band structure,density of states, and charge population.The anatase TiO₂（101） crystal surface structure,whose outermost and second layers were terminated by twofold coordinated oxygen atoms and fivefold coordinated titanium atoms,was found to be much more stable.The surface energy of the 18-layer atoms model was 0.580 J/m2.The surface electronic structure was similar to that of the bulk and no surface state.Compared with the bulk structure,the band gap increased 0.36 eV, the Ti5c-02c bond lengths reduced 0.171（?） after relaxation,and the charges of the surface were transferred to the body.Analysis of the optical properties of the TiO₂（101） surface showed that it did not absorb in the low-energy region.An absorption edge in the ultraviolet region corresponding to the energy of 3.06 eV was found.     

压力下光学声子对应变纤锌矿AlN/GaN异质结中电子迁移率的影响

A variational method combined with solving the force balance equation is adopted to investigate the influence of strain and hydrostatic pressure on electronic mobility in a strained wurtzite AlN/GaN heterojunction by considering the scattering of optical-phonons in a temperature ranges from 250 to 600 K. The effects of conduction band bending and an interface barrier are also considered in our calculation. The results show that electronic mobility decreases with increasing hydrostatic pressure when the electronic density varies from 1.0 × 1012 to 6.5 × 1012 cm-2. The strain at the heterojunction interface also reduces the electronic mobility, whereas the pressure influence becomes weaker when strain is taken into account. The effect of strain and pressure becomes more obvious as temperature increases. The mobility first increases and then decreases significantly, whereas the strain and hydrostatic pressure reduce this trend as the electronic density increases at a given temperature （300 K）. The results also indicate that scattering from half space phonon modes in the channel side plays a dominant role in mobility.     

Optical and electrical properties of electrochemically deposited polyaniline/CeO2 hybrid nanocomposite film

This paper reports the optical and electrical properties of electrochemically deposited polyaniline （PANI）/cerium oxide（CeO₂） hybrid nano-composite film onto indium-tin-oxide（ITO） glass substrate.UV-visible spectroscopy andⅠ-Ⅴcharacteristic were performed to study the optical and electrical parameters of the electrochemically deposited film.The film exhibited a strong absorption below 400 nm（3.10 eV） with a well defined absorbance peak at around 285 nm（4.35 eV）.The estimated band gap of the CeO₂ sample was 3.44 eV,higher than bulk CeO₂ powder（E_g = 3.19 eV） due to the quantum confinement effect.Optical and electrochemical characteristics indicated that the electrical properties of PANI/CeO₂ hybrid nanocomposite film arc dominated by PANI doping.     

Elaboration and characterization of a KCl single crystal doped with nanocrystalsof a Sb2O3 semiconductor

Undoped and doped KCl single crystals have been successfully elaborated via the Czochralski（Cz） method.The effects of dopant Sb₂O₃ nanocrystals on structural and optical properties were investigated by a number of techniques,including X-ray diffraction（XRD）,scanning electron microscopy（SEM）,energy dispersive X-ray（EDAX） analysis,UV-visible and photoluminescence（PL） spectrophotometers.An XRD pattern of KCl:Sb₂O₃ reveals that the Sb₂O₃ nanocrystals are in the well-crystalline orthorhombic phase.The broadening of diffraction peaks indicated the presence of a Sb₂O₃ semiconductor in the nanometer size regime.The shift of absorption and PL peaks is observed near 334 nm and 360 nm respectively due to the quantum confinement effect in Sb₂O₃ nanocrystals.Particle sizes calculated from XRD studies agree fairly well with those estimated from optical studies.An SEM image of the surface KCl:Sb₂O₃ single crystal shows large quasi-spherical of Sb₂O₃ crystallites scattered on the surface.The elemental analysis from EDAX demonstrates that the KCl:Sb₂O₃ single crystal is slightly rich in oxygen and a source of excessive quantities of oxygen is discussed.     

压力下应变闪锌矿(111)取向GaN/AlGaN异质结中界面极化子的温度效应

The properties of interface polarons in a strained （111）-oriented zinc-blende GaN/AlxGa1-xN heterojunction at finite temperature under hydrostatic pressure are investigated by adopting a modified LLP variational method and a simplified coherent potential approximation. Considering the effect of hydrostatic pressure on the bulk longitudinal optical phonon mode, two branches interface-optical phonon modes and strain, respectively, we calculated the polaronic self-trapping energy and effective mass as functions of temperature, pressure and areal electron density. The numerical result shows that both of them near linearly increase with pressure but the self-trapping energies are nonlinear monotone increasing with increasing of the areal electron density. They are near constants below a range of temperature whereas decrease dramatically with increasing temperature beyond the range. The contributions from the bulk longitudinal optical phonon mode and one branch of interface optical phonon mode with higher frequency are important whereas the contribution from another branch of interface optical phonon mode with lower frequency is extremely small so that it can be neglected in the further discussion.     

Effect of inter-layer strain interaction on the optical properties of Ge/Si（001） island multi-layers

In this paper we present a study on the influence of the number and the thickness of silicon spacer layer on the optical properties of single-and multi-layers of self assembled Ge/Si(001) islands performed by means of cathodoluminescence spectroscopy,high resolution X-ray diffraction and transmission electron microscopy. In single-layer sample,we do not evidence dependence of the island no-phonon emission peak position on the silicon cap-layer thickness. In multi-layer samples having a thin(33 nm) silicon spacer layer the no-phonon emission energy value progressively blue-shifts for an increasing number of island layers. This is interpreted as an enhanced intermixing driven by the strain interaction existing between island layers. On the contrary,island emission energy position is independent on the number of layers in the sample series having a thicker spacer layer(60 nm) . These findings are consistent with the X-ray diffraction observation that islands belonging to different layers have the same composition. As a consequence we can conclude that multilayers with 60-nm spaced islands layer are more homogeneous and ordered.     

A design methodology for low-leakage and high-performance buffer based on deviant behavior of gate leakage

Based on the observation that both subthreshold and gate leakage depend on transistors width, this paper introduces a feasible method to fast estimate leakage current in buffers. In simulating of leakage current with swept transistor width, we found that gate leakage is not always a linear function of the device geometry. Subsequently, this paper presented the theoretical analysis and ex- perimental evidence of this exceptional gate leakage behavior and developed a design methodology to devise a low-leakage and high-performance buffer with no penalty in area using this deviation.     

Influence of sputtering pressure on optical constants of a-GaAs1-xNx thin films*

Amorphous GaAs_1-xN_x(a-GaAs_1-xN_x) thin films have been deposited at room temperature by a reactive magnetron sputtering technique on glass substrates with different sputtering pressures.The thickness,nitrogen content,carrier concentration and transmittance of the as-deposited films were determined experimentally.The influence of sputtering pressure on the optical band gap,refractive index and dispersion parameters（E_o,E_d） has been investigated.An analysis of the absorption coefficient revealed a direct optical transition characterizing the asdeposited films.The refractive index dispersions of the as-deposited a-GaAs_1-xN_x films fitted well to the Cauchy dispersion relation and the Wemple model.     

Applications of Huang–Rhys theory in semiconductor optical spectroscopy

A brief review of Huang–Rhys theory and Albrechtos theory is provided,and their connection and applications are discussed.The former is a first order perturbative theory on optical transitions intended for applications such as absorption and emission involving localized defect or impurity centers,emphasizing lattice relaxation or mixing of vibrational states due to electron–phonon coupling.The coupling strength is described by the Huang–Rhys factor.The latter theory is a second order perturbative theory on optical transitions intended for Raman scattering,and can in-principle include electron–phonon coupling in both electronic states and vibrational states.These two theories can potentially be connected through the common effect of lattice relaxation – non-orthonormal vibrational states associated with different electronic states.Because of this perceived connection,the latter theory is often used to explain resonant Raman scattering of LO phonons in bulk semiconductors and further used to describe the size dependence of electron–phonon coupling or Huang–Rhys factor in semiconductor nanostructures.Specifically,the A term in Albrechtos theory is often invoked to describe the multi-LO-phonon resonant Raman peaks in both bulk and nanostructured semiconductors in the literature,due to the misconception that a free-exciton could have a strong lattice relaxation.Without lattice relaxation,the A term will give rise to Rayleigh or elastic scattering.Lattice relaxation is only significant for highly localized defect or impurity states,and should be practically zero for either single particle states or free exciton states in a bulk semiconductor or for confined states in a semiconductor nanostructure that is not extremely small.     

SOI纳米光波导微环谐振腔谐振频移的测试分析

To research the effect of a deposited SiO₂ insulating layer on the resonance frequency modulation of an SOI nanowaveguide ring cavity during integration fabrication,a rib waveguide ring resonator was systematically designed and fabricated.SiO₂ insulating layers with different thicknesses were deposited for analysis of the frequency shift characteristics.By testing the resonance transmission spectrum power of this structure,it is found that there are blue shifts after SiO₂ deposition,and the frequency shift value of a structure with a 500 nm SiO₂ insulating layer deposited is 0.8 nm,that is 0.24 THz at the resonance point where wavelength is around 1550 nm. Taking advantage of this conclusion,efficient optical modulation is available by choosing different frequency band resonance wavelengths to narrow the frequency modulation range.     

缺陷相互作用对HfO2基阻变存储器件均匀性的影响：第一性原理研究

The physical mechanism of doping effects on switching uniformity and operation voltage in Al-doped HfO₂ resistive random access memory（RRAM） devices is proposed from another perspective:defects interactions, based on first principle calculations.In doped HfO₂,dopant is proved to have a localized effect on the formation of defects and the interactions between them.In addition,both effects cause oxygen vacancies（V_O） to have a tendency to form clusters and these clusters are easy to form around the dopant.It is proved that this process can improve the performance of material through projected density of states（PDOS） analysis.For V_O filament-type RRAM devices, these clusters are concluded to be helpful for the controllability of the switching process in which oxygen vacancy filaments form and break.Therefore,improved uniformity and operation voltage of Al-doped HfjO₂ RRAM devices is achieved.     

Effect of deposition conditions on the physical properties of Sn_xS_y thin films prepared by the spray pyrolysis technique

Tin sulfide thin films（Sn_xS_y） with an atomic ratio of y/x = 0.5 have been deposited on a glass substrate by spray pyrolysis.The effects of deposition parameters,such as spray solution rate（R）,substrate temperature （T_s） and film thickness（t）,on the structural,optical,thermo-electrical and photoconductivity related properties of the films have been studied.The precursor solution was prepared by dissolving tin chloride（SnCl₄,5H₂O） and thiourea in propanol,and Sn_xS_y thin film was prepared with a mole ratio of y/x = 0.5.The prepared films were characterized by X-ray diffraction（XRD）,scanning electron microscopy（SEM） and UV-vis spectroscopy. It is indicated that the XRD patterns of Sn_xS_y films have amorphous and polycrystalline structures and the size of the grains has been changed from 7 to 16 nm.The optical gap of Sn_xS_y thin films is determined to be about 2.41 to 3.08 eV by a plot of the variation of（αhv）² versus hv related to the change of deposition conditions.The thermoelectric and photo-conductivity measurement results for the films show that these properties are depend considerably on the deposition parameters.     

一种高效高功率倏逝波耦合型光电探测器的研究

The effects of the multimode diluted waveguide on quantum efficiency and saturation behavior of the evanescently coupled uni-traveling carrier （UTC） photodiode structures are reported. Two kinds of evanescently coupled uni-traveling carrier photodiodes （EC-UTC-PD） were designed and characterized： one is a conventional EC-UTC-PD structure with a multimode diluted waveguide integrated with a UTC-PD; and the other is a compact EC-UTC-PD structure which fused the multimode diluted waveguide and the UTC-PD structure together. The effect of the absorption behavior of the photodiodes on the efficiency and saturation characteristics of the EC-UTC-PDs is analyzed using 3-D beam propagation method, and the results indicate that both the responsivity and saturation power of the compact EC-UTC-PD structures can be further improved by incorporating an optimized compact multimode diluted waveguide.     

Availability model for self test and repair in fault tolerant FPGA-based systems

Dynamically reconfigurable Field Programmable Gate Array （dr-FPGA） based electronic systems on board mission-critical systems are highly susceptible to radiation induced hazards that may lead to faults in the logic or in the configuration memory.The aim of our research is to characterize self-test and repair processes in Fault Tolerant （FT） dr-FPGA systems in the presence of environmental faults and explore their interrelationships.We develop a Continuous Time Markov Chain （CTMC）model that captures the high level fail-repair processes on a dr-FPGA with periodic online Built-In Self-Test （BIST） and scrubbing to detect and repair faults with minimum latency.Simulation results reveal that given an average fault interval of 36 s,an optimum self-test interval of 48.3 s drives the system to spend 13％ of its time in self-tests,remain in safe working states for 76％ of its time and face risky fault-prone states for only 7％ of its time.Further,we demonstrate that a well-tuned repair strategy boosts overall system availability,minimizes the occurrence of unsafe states,and accommodates a larger range of fault rates within which the system availability remains stable within 10％ of its maximum level.     

FBG Hydrophone： Theory and Experimen

A fiber Bragg grating （FBG） hydrophone with enhanced sensitivity is demonstrated. A novel piston-like diaphragm with a hard core fixed at the center is used as the sensing element. Theoretical analysis shows that the Young＇s modulus of the diaphragm and the radius of the hard core have significant effect on the pressure sensitivity. Experiments are carried out to test this effect and the performance of the hydrophone. The static measure- ment result is in good agreement with the theoretical result and an acoustic sensitivity of 7 nm/MPa has been achieved.     

Frequency dependence on polarization switching measurement in ferroelectric capacitors

Ferroelectric hysteresis loop measurement under high driving frequency generally faces great challenges.Parasitic factors in testing circuits such as leakage current and RC delay could result in abnormal hysteresis loops with erroneous rem-nant polarization(P_r)and coercive field(E_c).In this study,positive-up-negative-down(PUND)measurement under a wide fre-quency range was performed on a 10-nm thick Hf_0.5Zr_0.5O₂ ferroelectric film.Detailed analysis on the leakage current and RC delay was conducted as the polarization switching occurs in the FE capacitor.After considering the time lag caused by RC delay,reasonable calibration of current response over the voltage pulse stimulus was employed in the integral of polarization current over time.In such a method,rational P-V loops measured at high frequencies(>1 MHz)was successfully achieved.This work provides a comprehensive understanding on the effect of parasitic factors on the polarization switching behavior of FE films.     

Peltier effect in doped silicon microchannel plates

The Seebeck coefficient is determined from silicon microchannel plates（Si MCPs） prepared by photoassisted electrochemical etching at room temperature（25℃）.The coefficient of the sample with a pore size of 5×5μm²,spacing of 1μm and thickness of about 150μm is -852μV/K.along the edge of the square pore.After doping with boron and phosphorus,the Seebeck coefficient diminishes to 256μV/K and -117μV/K along the edge of the square pore,whereas the electrical resistivity values are 7.5×10^-3Ω·cm and 1.9×10^-3Ω·cm,respectively. Our data imply that the Seebeck coefficient of the Si MCPs is related to the electrical resistivity and is consistent with that of bulk silicon.Based on the boron and phosphorus doped samples,a simple device is fabricated to connect the two type Si MCPs to evaluate the Peltier effect.When a proper current passes through the device,the Peltier effect is evidently observed.Based on the experimental data and the theoretical calculation,the estimated intrinsic figure of merit ZT of the unicouple device and thermal conductivity of the Si MCPs are 0.007 and 50 W/（m·K）, respectively.     

Photoluminescence origin of nanocrystalline SiC films

The nanocrystalline SiC films were prepared on Si then annealed at 800℃ and 1 000℃ for 30 minutes （111） substrates by rf magnetron sputtering and in a vacuum annealing system. The crystal structure and crystallization of as-annealed SiC films were determined by the Fourier transform infrared （FIR） absorption spectra and the X-ray diffraction （XRD） analysis. Measurement of photoluminescence （PL） of the nanocrystalline SiC （nc-SiC） films shows that the blue light with 473 nm and 477 nm wavelengths emitted at room temperature and that the PL peak shifts to shorter wavelength side and the PL intensity becomes stronger as the annealing temperature decreases. The time-resolved spectrum of the PL at 477 nm exhibits a bi-exponential decay process with lifetimes of 600 ps and 5 ns and a characteristic of the direct band gap. The strong blue light emission with short PL lifetimes suggests that the quantum confinement effect of the SiC nanocrystals resulted in the radiative recombination of the direct optical transitions.