Ti掺杂ZnO光电性能的第一性原理研究

在掺杂量为1.04 at%-1.39 at%的范围内,Ti掺杂ZnO体系吸收光谱分布和电导率的实验结果存在争议均有文献报道,但是,迄今为止,对此未有合理的理论解释.为了解决存在的争议,本文采用基于密度泛函理论的广义梯度近似平面波超软赝势GGA+U的方法,用第一性原理构建了两种不同掺杂量Zn_(0.9792)Ti_(0.0208)O和Zn_(0.9722)Ti_(0.0278)O超胞模型,所有模型在几何结构优化的基础上,对能带结构分布,态密度分布和吸收光谱分布进行了计算.计算结果表明:在本文限定的掺杂量范围内,Ti掺杂量越增加,掺杂体系体积越增加,体系总能量越升高,体系稳定性越下降,形成能越升高,掺杂越难,掺杂体系布居值减小,Ti-O键长变长,共价键减弱,离子键增强,所有掺杂体系均转化为n型化简并半导体;掺杂体系带隙越变宽,吸收光谱蓝移越显著,电子有效质量越增加,电子浓度越增加,电子迁移率越减小,电子电导率越减小,掺杂体系导电性能越差.计算结果与实验结果相符合.对存在的问题进行了合理的理论解释.对Ti掺杂ZnO光电功能材料的设计和制备有一定的理论指导作用.

Development of 2D Temperature and Concentration Measurement Method Using Tunable Diode Laser Absorption Spectroscopy

Exhaust gas temperature is an important factor in NOx, THC and PM emissions of engines. Especially 2D temperature and concentration distribution plays an important role for the engine efficiency. A thermocouple is intrinsically a point temperature measurement method and noncontact 2D temperature distribution cannot be attained by thermocouples. Recently, as a measurement technique with high sensitivity and high response, laser diagnostics has been developed and applied to the actual engine combustions. With these engineering developments, transient phenomena such as start-ups and load changes in engines have been gradually elucidated in various conditions. In this study, the theoretical and experimental research has been conducted in order to develop the noncontact and fast response 2D temperature and concentration distribution measurement method. The method is based on a Computed Tomography （CT） method using absorption spectra of water vapor at 1388 nm. It has been demonstrated that the method has been successfully applied to engine exhausts to measure 2D temperature distributions.

Stepwise synthesis of cuprous oxide nanoparticles with adjustable structures and growth model

By stepwise adding of reducer N2H4.H2O, cuprous oxide （Cu2O） nanoparticles （NPs） with adjustable structures were synthe- sized. The features of Cu2O NPs were characterized by XRD, TEM and UV-Vis absorption spectra. When the reducer was added into the reactant system at one time, the sizes of the Cu2O NPs are in the range of 120-140 nm. Most Cu2O NPs are sol- id spheres. As the reducer was divided into two equal parts and stepwisely added, almost all the NPs are hollow spheres with good size （150-170 nm） distribution and dispersity. But when the reducer was divided into three or four equal parts and stepwisely added, the NPs are hollow spheres, core-shell structures or solid spheres, and the sizes distribution of the products is deteriorated. The effect of sodium hydrate （NaOH） was also probed. Addition of NaOH speeded up the nucleation and growth processes of Cu2O NPs. With the alkalinity increase, the shells of the hollow spheres become compact and the thicknesses of the shells increase, but the size distribution of the NPs is deteriorated. The absorption spectra of the CuzO NPs are tunable. With the shell thicknesses increase, the absorption peaks have red shifts. An inside-outside growth model of Cu2O NPs was proposed to explain the results. The Cu2O single crystalline grains grow not only in the reactant solution, but also inside of the hollow nanospheres. The new Cu2O nanocrystallines can not only aggregate onto the shells of the nano hollow spheres, but also inside and outside of the hollow spheres, which leads to increasing the shell thicknesses of the hollow spheres, forming core-shell structures or small solid spheres of Cu2O NPs, respectively.

Optical Humidity Sensor Based on Air Guided Photonic Crystal Fiber

We proposed a novel relative humidity （RH） sensor based on the air guided photonic crystal fiber （AGPCF） using the direct absorption spectroscopic method in this paper. The wavelength scanning around the water vapor absorption peak around 1368.59nm was realized by injecting the saw-tooth modulated current to a distributed-feedback laser diode. A reference signal was used as a zero absorption baseline and to help reduce the interference from the distributed-feedback laser source and probed region. The humidity level was determined by the normalized voltage difference between the reference signal and sensor signal at the peak of water vapor absorption. We demonstrated that a length of 5-cm AGPCF with a fixed small air gap between the single mode fiber （SMF） and hollow core fiber as an opening achieved a humidity detection resolution of around 0.2%RH over the range 0 to 90%RH which did not require the use of any hygroscopic coating material.

A near-infrared methane detection system using a 1.654 μm wavelength-modulated diode laser

By adopting a distributed feedback laser(DFBL) centered at 1.654 μm, a near-infrared(NIR) methane(CH4) detection system based on tunable diode laser absorption spectroscopy(TDLAS) is experimentally demonstrated. A laser temperature control as well as wavelength modulation module is developed to control the laser's operation temperature. The laser's temperature fluctuation can be limited within the range of-0.02—0.02 °C, and the laser's emitting wavelength varies linearly with the temperature and injection current. An open reflective gas sensing probe is realized to double the absorption optical path length from 0.2 m to 0.4 m. Within the detection range of 0—0.01, gas detection experiments were conducted to derive the relation between harmonic amplitude and gas concentration. Based on the Allan deviation at an integral time of 1 s, the limit of detection(Lo D) is decided to be 2.952×10^(-5) with a path length of 0.4 m, indicating a minimum detectable column density of ~1.2×10^(-5) m. Compared with our previously reported NIR CH_4 detection system, this system exhibits some improvement in both optical and electrical structures, including the analogue temperature controller with less software consumption, simple and reliable open reflective sensing probe.