GaN/AlxGa1-xN量子点中的激子态

在有效质量近似框架内,运用变分方法,考虑内建电场效应和量子点的三维约束效应,研究了含类氢杂质的G aN/A lxG a1-xN量子点中的激子态.结果表明:量子点中心的类氢杂质使激子的基态能降低,结合能升高,Q D系统的稳定性增强,光跃迁能减小;杂质位于量子点上界面时,激子的基态能最小,结合能最大,系统最稳定;随着杂质从量子点的上界面沿着z轴移至下界面,激子基态能和光跃迁能增大,结合能减小.     

Novel test method to estimate bound rubber formation of silica-filled solution styrene-butadiene rubber compounds

Bound rubber formation was investigated in detail by applying various extraction temperatures (at room temperature, 90°C, and 180°C) and novel treatment methods (ammonia bubbling and sonication). Bound rubbers could be divided into three major components of core shell, primary layer including tightly primary layer and occluded rubber, and secondary layer including connecting filament. Bound rubber content of the core shell was measured by four successive procedures of extraction at room temperature, ammonia bubbling, extraction at 180°C and sonication. Bound rubber content of the tightly primary layer was measured by three successive procedures of extraction at 90°C, ammonia bubbling and sonication. Bound rubber content of the primary layer was measured by two successive procedures of extraction at 90°C and sonication.     

Intramolecular orbital engineered hetero bimetallic Ce-Fe MOF with reduced transition energy and enhanced visible light property

A structurally stable, 3d-4f heterometallic coordination polymer has been solvothermally synthesised and evaluated for its accomplished materials properties. The light absorption activity in the visible band was higher for unique Ce-Fe MOF than that of the homometallic Ce-MOF or Fe- MOF. The intimate overlap of two different metal clusters in heterometallic environmental induced the formation of low line conduction orbital, which ultimately lowered the transition energy. The heterometallic acquired an additional sensitisation from a Fe-μ3-oxo cluster that had vibrantly enhanced the light uptake activity. The vacancy created in the 6s, 5d orbital of Ce in Ce-Fe MOF contributed to the photo-excitation of electrons and reduced the recombination time. This distinct intramolecular arrangement assisted the exciton trapping characteristic. Also, the presence of multiple metal cores in the framework aided to confine the increased number of excitons for a redox reaction. The solar photocatalysis study with acetaminophen revealed these improved materialistic features by degrading it 94.6% with a rate constant of 0.0137 min⁻¹. The recycle studies confirmed the robust stability of the synthesised MOF.     

Bis(merocyanine) Hetero-Folda-Dimers: Evaluation of Exciton Coupling between Different Types of π-Stacked Chromphores

Exciton coupling between different types of chromophores has been rarely investigated. Herein, a systematic study on the exciton coupling between merocyanine chromophores of different conjugation length with varying excited state energies is presented. In this work well-defined hetero-dimer stacks were obtained upon folding of bis(merocyanine) dyes in nonpolar solvents. They show distinctly different absorption properties in comparison with the spectra of the single chromophores, revealing a significant coupling between the different chromophores. The simulated absorption spectra obtained from time-dependent density functional theory (TD-DFT) calculations are in good agreement with the experimental spectra. Our theoretical analysis based on an extension of Kasha's exciton theory discloses strong coupling between the dyes’ transition dipole moments despite of an excited-state energy difference of 0.60 eV between the chromophores.     

Computed positron lifetimes in vacancies and vacancy-iron clusters in gold

Annihilation characteristics are calculated for positrons trapped in clean and impurity decorated vacancy clusters in Au. The positron lifetime depends strongly on the structure of the clusters. In a strongly relaxed vacancy cluster, the lifetime can become smaller than the lifetime in a single vacancy. The substitution of some neighbour atoms of a vacancy cluster by Fe atoms has only a minor effect on the positron lifetimes.     

A statistical model for global optimization by means of select and clone

A statistical model tor giobai optimization is constructed generalizing some properties ofthe Wiener process to the multidimensional case. A new approach, which is similar to the Branch and Bound approach, is proposed to the construction of algorithms based on statistical models. A two dimensional version of the algorithm is implemented, and test results are presented     

Improved Photovoltaic Performance of MEH-PPV/PCBM Solar Cells via Incorporation of Si Nanocrystals

We have studied the effect of silicon nanocrystals （SiNCs） as a third component on performance of organic bulk heterojunction solar cells composed of poly[2-methoxy,5-（2＇-ethylhexyloxy）-l,4-phenylene vinylene] （MEH- PPV）：[6,6]-phenyI-C61-butyric acid methyl ester （PCBM） blend film. By adding suitable amounts of SiNCs into MEH-PPV：PCBM blend, the device performance such as external quantum efficiency, short circuit current density （Js（）, and power conversion efficiency （PCE） improved. Incorporation of 2.5% SiNCs in the blend led to 13.6% improvement of Jsc, which in turn resulted in 18% improvement of PCE up to 2.28%. The improved performance was mainly due to the improvements both in the charge generation from the interface of MEH-PPV/SiNCs and the charge collection at the cathode.     

Neomacrophorin I,II, and III,novel drimenyl cyclohexanes with hydroxylated butanoates from Trichoderma sp. 1212-03

Neomacrophorins I (1), II (2), and III (3) were isolated from the culture broth of Trichoderma sp. 1212-03, which was collected at Shirakami Mountainous area in Japan. Structural analyses disclosed that these resemble known macrophorins but possess axial-hydroxy group at C3 as well as different side chains at C7′. These are diastereomeric forms of macrophorins for 5′,6′-epoxide functionality. The NMR analyses suggested their relative configurational relationship between the C1–C15 drimene and C1′–C7′ epoxyquinone moieties. ECD spectral discussions verified them particularly for C5′,C6′-epoxyquinone (1), C5′,C6′-epoxysemiquinone (2 and 3), and 2″,3″-dihydroxybutanoate moiety in 1 and 2. The configuration of C3″-stereocenter of 3 was determined by chiral GC–MS after converting into methyl (S)-3″-hydroxybutanoate by basic of 3 methanolysis. Biological assays disclosed that 1 induces hyphal branching of Cochliobolus miyabeanus as well as cytotoxicity against human colorectal cancer COLO 201.     

长程电子关联对聚合物中激子极化率的影响

本文研究了在外电场下高分子的线性极化率和三阶非线性极化率,发现电子-电子相互作用使激子线性极化率χ(1)xx和三阶非线性极化率χ(3)xxxx都降低,而长程电子关联效应的作用更进一步降低χ(1)xx和χ(3)xxxx.准确地计算高分子聚合物的极化率可以更好的理解共轭聚合物的长程电子关联对有机分子线性和非线性响应的影响,确定其结构与非线性光学性质的关系.     

极性晶体膜中强耦合激子的性质

在强耦合极化子模型基础上,采用Lee-Low-Pines(LLP)变分法研究了极性晶体膜中激子与表面光学(SO)声子强耦合、与体纵光学(LO)声子弱耦合体系的性质.讨论了极性晶体膜中激子的诱生势与膜厚度和温度的变化关系.结果表明:激子的诱生势不仅与电子-空穴间距离有关,而且与极性晶体膜厚度有关,同时温度对激子诱生势的影响十分显著.