N掺杂SnO2材料光电性质的第一性原理研究

采用全电势线性缀加平面波(full potential linearized augmented plane wave method,简记为FP-LAPW)方法,基于密度泛函理论第一性原理计算分析N掺杂SnO₂材料,研究了在N替代O原子和N替代Sn原子情况下的电子态密度、电荷密度分布以及光学性质.研究表明N掺杂替代Sn较之N掺杂替代O原子的带隙要宽,都宽于SnO₂的本征带隙,且两种情况下N分别处于负氧化态和正氧化态,其介电函数谱也与带隙对应发生蓝移,从理论上指出     

掺Ga对ZnO电子态密度和光学性质的影响

采用密度泛函理论下的第一性原理平面波赝势方法,研究了掺Ga对纤锌矿ZnO电子态密度和光学性质的影响.从晶体配位场理论分析了掺Ga前后ZnO的成键情况及态密度的变化.计算得到掺Ga后电子浓度为2.42×10²¹ cm^-3,ZnO的载流子浓度提高了10⁴倍.比较分析掺Ga前后ZnO的介电函数、复折射率、吸收光谱和反射光谱可得,ZnO光吸收边向高能端移动,光学带隙增大.在可见光区,ZnO光吸收系数与反射率减小,光透过率显著提高,使ZnO:Ga成为     

Electronic and optical properties of pure and Ce3+-doped CaS single crystals: a first-principles prediction

This paper investigates the electronic and optical properties for pure and Ce³⁺-doped CaS crystals by using the first-principles total energy calculations. The results show that CaS:Ce has a direct band gap of 2.16 eV, and the top of the valence band is determined by S 3p states and the bottom of the conduction band is determined by Ce 4f states, respectively. Our results validate that the yellow emission from CaS:Ce is produced by doped cerium and the green emission quenches at 12.5% cerium concentration. The Ce-S bond shows more covalent character than the Ca-S bond.     

The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2

The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer (N₂@C₆₀)₂. Four N atoms sit at the cage centres in the form of two N_2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from -6 to -10 eV are mainly influenced by the N₂ molecules.     

Si2O2 molecule: structure of ground state and the excited properties under different external electric fields

Geometry and vibrational frequencies of the ground state of Si₂O₂ molecule are studied using density function theory (DFT) at the level of cc-pvtz and 6-311++G^**. It is found that the optimizing value by B3lyp/cc-pvtz is closer to the experimental data. The excited properties under different external electric fields are also investigated by the time-dependent-DFT method. Transitions from the ground state of Si₂O₂ molecule to the first singlet state under different external electric fields can take place more easily. The corresponding absorption spectral line is about 360 nm in wavelength and the excitation energy is about 3.4 eV.     

硅的间接跃迁双光子吸收系数谱

利用皮秒Nd:YAG脉冲激光器作为激发光源,测量出光子能量介于1.36 μm (0.912 eV)—1.80 μm (0.689 eV)之间的硅间接跃迁双光子吸收系数谱.尽管此波段范围内的激光光子能量小于硅间接带隙,但当激光辐照在硅基光电二极管受光面时,在二极管两电极端仍然探测到了显著的脉冲光伏信号.光伏信号峰值强度与入射光强呈二次幂函数关系,表明其是双光子吸收过程.采用pn结等效结电容充放电模型,将光伏响应信号峰值与入射光强相关联,从中提取出硅的间接跃迁双光子吸收系数,改变入射波长得到系数谱.研究表明:     

The complex band structure for armchair graphene nanoribbons

Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier's decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N=3M-1. The band gap is almost unchanged for N=3M+1, but decreased for N=3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nanoribbons, and is also classified into three classes.     

Spectroscopic ellipsometric study of the optical properties of Ag2O film prepared by direct-current magnetron reactive sputtering

The Ag₂O film, as-deposited by direct-current magnetron reactive sputtering at a substrate temperature of 150 °C, clearly shows a preferential orientation (111), and is capable of lowering the threshold value of the thermal decomposition temperature to about 200 °C, which is helpful to its application in optical and magneto-optical storage. This paper fits its optical constants in terms of a general oscillator model by using measured ellipsometric parameters. The fitted oscillator energy 2.487 eV is close to the optical direct interband transition energy value of the Ag₂O film determined by Tauc equation; whereas, the fitted oscillator energy 4.249 eV is far from the fitted plasma oscillator energy 4.756 eV by single-oscillator energy. The photoluminescence spectrum centred at about 2.31 eV indicates a direct-energy gap photoluminescence mechanism of the Ag₂O film.     

Cu3 N弹性和热力学性质的第一性原理研究

利用基于密度泛函理论的第一性原理全势线性缀加平面波方法,研究了立方反ReO₃结构Cu₃N在零温(0 K)零压下的平衡晶格常数、体弹模量及其对压强的一阶导数,计算结果与其他实验及理论结果基本相符. 同时得出Cu₃N的弹性常数,Poisson比等,并分析出Cu₃N在零温零压下是稳定的. 通过准谐Debye模型计算Cu₃N的热力学性质,得到了Cu₃N的晶格常数、等压比热容、等容比热     

Wave damping over artificial Posidonia oceanica meadow: A large-scale experimental study

An experimental study, conducted in the large wave flume of CIEM in Barcelona, is presented to evaluate the effects of Posidonia oceanica meadows on the wave height damping and on the wave induced velocities. The experiments were performed for irregular waves from intermediate to shallow waters with the dispersion parameter h/λ ranging from 0.09 to 0.29. Various configurations of the artificial P. oceanica meadow were tested for two stem density patterns (360 and 180 stems/m²) and for plant's height ranging from 1/3 to 1/2 of the water depth.The results for wave height attenuation are in good agreement with the analytical expressions found in literature, based on the assumption that the energy loss over the vegetated field is due to the drag forces. Based on this hypothesis, an empirical relationship for the drag coefficient related to the Reynolds number, Re, is proposed. The Reynolds number, calculated using the artificial P. oceanica leaf width as the length scale and the maximum orbital velocity over the meadow edge as the characteristic velocity scale, ranges from 1000 to 3500 and the drag coefficient C_d ranges from 0.75 to 2.0.The calculated wave heights, using the analytical expression from literature and the proposed relationship for the estimation of C_d, are in satisfactory agreement with those measured. Wave orbital velocities are shown to be significantly attenuated inside the meadow and just above the flume bed as indicated by the calculation of an attenuation parameter. Near the meadow edge, energy transfer is found in spectral wave velocities from the longer to the shorter wave period components. From the analysis it is shown that the submerged vegetation attenuates mostly longer waves.     

Nd3+ :Gd3 Sc2 Al3 O12 晶场能级及拟合

Nd³⁺ :GSAG是性能优良的942 nm激光晶体.用提拉法成功生长Nd³⁺ :GSAG单晶,研究其室温透射光谱,辨认位置高达29967 cm^-1的68个Nd³⁺晶场能级.对这些能级拟合了自由离子及晶场Hamilton参量,拟合标准偏差为16.7 cm^-1,表明实验与计算能级符合很好.获得的Hamilton参量可用于计算Nd³⁺ :GSAG中Nd³⁺的     

Geological control of beach morphodynamic state

The concept of beach morphodynamic states has achieved widespread acceptance in the coastal geological literature since its inception in the mid-1980s and expansion in the 1990s. Much of the pioneering work was undertaken in Australia under a range of environmental conditions in microtidal environments and a close empirical relationship between beach 3-dimensional morphology and the Dean's parameter (H_b/W_sT) was established. Subsequently, the Relative Tidal Range parameter (H_b/TR) was extended to beaches of all tidal ranges.In this paper, observations are presented from 25 beaches around the north coast of Ireland. These beaches exist on an environmental gradient that encompasses marked tidal and wave energy variability (micro to macrotidal and low to high wave energy). Each beach was visually categorised into one of several established beach states described in the literature, on the basis of field observations. For each beach, the RTR and Dean's parameter were calculated for the immediately antecedent period and used to predict the beach state using published relationships. Observed and predicted beach states were then compared.Comparison of observed and predicted beach states showed that while beaches with observed dissipative morphology typically matched the expected criteria, most other beach states did not. Lack of agreement between predicted and observed beach states has been reported elsewhere and attributed to failings in the RTR and Dean's parameter. In addition, this study identifies geological factors as important constraints on actual beach state. In the majority of beaches studied, inherited geological factors appear to be more important determinants of beach morphology than contemporary dynamics.     

Geotechnical and Geoacoustic Properties of Volcanic Soil in Ulleung Island,East Sea of Korea

The unique material properties of volcanic soils may cause stability problems within the soil. However, few studies have examined the composition and engineering characteristics of volcanic soils below sea level. The objective of this study is to investigate the engineering properties of volcanic soils sampled from Ulleung Island. For the volcanic soils, the index properties, particle geometry, and mineralogy are analyzed in the laboratory. An oedometer cell incorporated with bender elements is used to measure the small-strain stiffness and compressibility of the volcanic soils. To obtain the large strain strength parameter and hydraulic conductivity of the volcanic soils, direct shear tests, and constant head permeability tests are performed. The experimental results show that the basic index properties of volcanic soils sampled from Ulleung Island are very similar to the values of previously published reference data: poorly graded with a median grain size, very low fine fraction, and slightly high specific gravity. In addition, the particle surface texture features and elementary analysis indicates a dark grain color, small pits or holes in the grain, and relatively low SiO₂ and high Fe₂O₃ contents. The friction angle of the volcanic soils depends on the relative density, and the hydraulic conductivity varies according to e³/(1 + e) and D₁₀². The characterization of the electrical properties in Ulleung Island needs to be conducted with caution due to the high Fe₂O₃ content in the volcanic soils.     

基于闪锌矿晶体中受激电磁耦子散射产生可调谐太赫兹波的理论研究

基于受激电磁耦子散射原理,采用已报道的利用非线性光学参量振荡方法产生可调谐太赫兹波的实验条件作为理论分析的实验模型,以GaAs,GaP, InP,ZnTe晶体为代表,计算分析了在闪锌矿晶体中参量振荡产生太赫兹波的吸收、增益特性,对输出THz波的调谐特性给出了详尽分析.分析太赫兹波高效耦合输出的腔型结构,并与掺氧化镁铌酸锂晶体组成的太赫兹波参量振荡器做对比.     

单层正三角锯齿型石墨烯量子点的电子结构和磁性

采用基于密度泛函理论的广义梯度近似(GGA),对不同尺寸(N=2—11)的单层正三角锯齿型石墨烯量子点(Z _{N -GNDs)的结构进行优化,得到与实验数据较好符合的晶格常数,进一步计算得到不同尺寸下体系的自旋多重度、磁矩、电子态密度以及自旋电子密度.结果表明:所有体系都呈现金属性,在尺寸较小的体系中量子尺寸效应对电子结构的影响比较明显;与单层石墨烯片一样,sp²杂化作用和非键态电子在量子点中仍起到非常重要的作用;费米能级上有自旋向上的电子分布,体系的自旋多重度}     

Wave groupiness and spectral bandwidth as relevant parameters for the performance assessment of wave energy converters

To date the estimation of long-term wave energy production at a given deployment site has commonly been limited to a consideration of the significant wave height H_s and mean energy period T_e. This paper addresses the sensitivity of power production from wave energy converters to the wave groupiness and spectral bandwidth of sea states. Linear and non-linear systems are implemented to simulate the response of converters equipped with realistic power take-off devices in real sea states. It is shown in particular that, when the converters are not much sensitive to wave directionality, the bandwidth characteristic is appropriate to complete the set of overall wave parameters describing the sea state for the purpose of estimating wave energy production.     

棉兰老流和棉兰老潜流在季节尺度上的关系研究

The ocean general circulation model for the earth simulator(OFES) products is applied to estimate the transports of the Mindanao Current(MC) and the Mindanao undercurrent(MUC) and explore the relation between them on seasonal scale. In general, the MUC is composed of the lower part of the Southern Pacific Tropical Water(SPTW)and Antarctic Intermediate Water(AAIW). While the deep northward core below 1 500 m is regarded as a portion of MUC. Both salinity and potential density restrictions become more reasonable to estimate the transports of MC/MUC as the properties of water mass having been taken into consideration. The climatological annual mean transport of MC is(37.4±5.81)×10~6 m~3/s while that of MUC is(23.92±6.47)×10~6 m~3/s integrated between 26.5 σ_θ and 27.7 σ_θ, and(17.53±5.45)×10~6 m~3/s integrated between 26.5 σ_θ and 27.5 σ_θ in the OFES. The variations of MC and MUC have good positive correlation with each other on the seasonal scale: The MC is stronger in spring and weaker in fall, which corresponds well with the MUC, and the correlation coefficient of them is 0.67 in the OFES.The same variations are also appeared in hybrid coordinate ocean model(HYCOM) results. Two sensitive experiments based on HYCOM are conducted to explore the relation between MC and MUC. The MUC(26.5σ_θ27.7) is strengthening as the MC increases with the enhancement of zonal wind field. It is shown,however, that the main part of the increasement is the deeper northward high potential density water(HPDW),while the AAIW almost remains stable, SPTW decreases, and vice versa.     

密度胁迫对卵形鲳鲹鱼苗运输水质、存活率、免疫酶活力和血清指标的影响

为了研究密度胁迫对卵形鲳鲹(Trachinotus ovatus)鱼苗运输水质、存活率、免疫酶活力和血清生化指标的影响,确定适宜的运输密度,为卵形鲳鲹鱼苗的科学运输提供参考依据。对卵形鲳鲹鱼苗(体长为5.36cm±0.60cm,质量为3.04g±0.71g)采用塑料袋密闭充氧运输方式,在3个不同运输密度下(D1=9 kg/m~3、D2=12 kg/m~3、D3=15 kg/m~3)模拟运输8 h,对比运输不同密度卵形鲳鲹鱼苗对运输水质、鱼苗存活率、肝脏免疫酶活力和血液生理生化指标的影响程度。结果表明, 3个密度组的卵形鲳鲹鱼苗的存活率均为100%,经运输后暂养72 h的存活率仍为100%。经塑料袋密闭充氧运输8 h后, 3个密度组的运输水体的DO含量无显著变化,运输水体温度(T)和pH值随运输密度的增加而降低, NH_4-N含量随运输密度的增加而上升,其中NH_4-N的含量显著高于对照组。肝脏组织中, D1、D2、D3的总超氧化物歧化酶(T-SOD)活力无显著差异(P0.05,下同),而高运输密度组(D3)对比对照组,两组的T-SOD活力变化存在显著差异(P0.05)。密度运输胁迫组乳酸脱氢酶(LDH)活力显著高于对照组水平,D2、D3无显著差异,显著差异于D1组。过氧化物酶(POD)活力D1、D2、D3组无显著差异,但均显著低于对照组。3组实验组的过氧化氢酶(CAT)活力均显著高于对照组且组间无显著差异。血清中, D1、D2组的CRE活力显著低于对照组,但D3组又显著高于对照组。D1、D2、D3的血清中皮质醇(COR)活力无显著差异,但显著高于对照组。D2、D3的葡萄糖(GLU)含量与对照组无显著差异, D1显著低于对照组。D1、D2、D3 3个运输密度组的谷丙转氨酶(GPT)与谷草转氨酶(GOT)活力均显著高于对照组。同时, D1与D2组的GPT活力显著低于于D3组,但GOT活力显著高于D3组。密度胁迫对卵形鲳鲹鱼苗的运输存活率无影响,但对运输其的水质、免疫酶活力及血清生化指标均有影响。在实际运输中,采用塑料袋密闭充氧运输,运输时间时长为8 h以内,运输密度设定为15 kg/m~3的卵形鲳鲹鱼苗为宜。     

小球藻对不同盐度海水养殖尾水的净化效果研究

微藻处理养殖尾水已成为热点研究方向,有关一定盐度范围内海水养殖尾水的微藻处理研究较少。本试验调配了两种盐度(16和26)的海水养殖尾水,以空白组作对照,设置小球藻(Chlorella salina)初始接种密度梯度(5×10⁵、1×10⁶、2×10⁶和3×10⁶个/mL),研究小球藻对海水养殖尾水中不同形态氮和磷的去除效果。结果表明,小球藻在海水养殖尾水中生长良好,可有效去除尾水中的氮磷营养盐,16盐度组中各初始藻密度组对NH₄⁺、NO₃^-和总溶解态氮(total dissolved nitrogen,TDN)的去除率分别为85.03%~85.87%、60.87%~63.70%和54.53%~57.64%,组间无显著差异(P>0.05);26盐度组中除5×10⁵组外,其余藻密度组对NH₄⁺、NO₃^-和TDN的去除率分别为87.23%~88.16%、56.70%~57.79%和53.31%~54.62%,且组间无显著差异(P>0.05),表明小球藻初始接种密度对尾水中氮盐的去除无显著影响。除5×10⁵个/mL组外,16与26盐度组中对TDN的去除率无显著差异,表明盐度变化对氮的去除无影响。随着初始藻密度的升高,16和26处理组对总溶解态磷(total dissolved phosphorus,TDP)的去除率均上升,分别为76.13%~99.53%和63.72%~96.83%,表明藻初始接种密度的升高可促进尾水中磷的去除,且盐度升高没有影响小球藻对磷的去除。本研究获得了不同初始接种密度小球藻对一定盐度范围的海水养殖尾水的吸收利用特点,可为海水养殖尾水的生态化处理提供一定的理论基础。     

Nonlinear properties of laboratory wind waves at energy containing frequencies

Nonlinear properties of wind waves in a wind-wave tunnel are investigated by measuring the probability density distribution of surface elevation. The surface elevation distribution of raw records are found to have a positive skewness (K ₃=0.21 to 0.43) and a negative kurtosis (K ₄=–0.74 to –0.41) with magnitude depending of fetch and wind speed. The values of skewness are in qualitative agreement with a prediction of the weak interaction theory for a random wave field incorporating the effects of second harmonics (Tayfun, 1980), but the values of kurtosis are different in sign from the prediction.To examine the nonlinear properties of energy containing components, higher harmonic components are excluded from the wave records by using a kind of a band-pass filter. The surface elevation distributions of the filtered waves show a sharp decrease in skewness , but the distributions remain highly non-Gaussian with a large negative kurtosis almost independent of the fetch and wind speed . It is concluded that the negative kurtosis is due to the non-random character of the phase and amplitude among the energy containing components, and that nonlinear interactions occur amongst the energy containing frequencies.