Structural,elastic, electronic,and thermodynamic properties of MgAgSb investigated by density functional theory

The structural, elastic, electronic, and thermodynamic properties of thermoelectric material Mg Ag Sb in γ, β, α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states(TDOS) and partial density of states(PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s,Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature.     

First-principles analysis of the structural,electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH_2)_2PbI_3

The structural, electronic, and elastic properties of cubic HC(NH_2)_2PbI_3 perovskite are investigated by density functional theory using the Tkatchenko–Scheffler pairwise dispersion scheme. Our relaxed lattice parameters are in agreement with experimental data. The hydrogen bonding between NH_2 and I ions is found to have a crucial role in FAPbI_3 stability. The first calculated band structure shows that HC(NH_2)_2PbI_3 has a direct bandgap(1.02 eV) at R-point, lower than the bandgap(1.53 eV) of CH_3NH_3PbI_3. The calculated density of states reveals that the strong hybridization of s(Pb)–p(I) orbital in valence band maximum plays an important role in the structural stability. The photo-generated effective electron mass and hole mass at R-point along the R–Γ and R–M directions are estimated to be smaller: m_e~*= 0.06 m0 and m_h~*= 0.08 m0 respectively, which are consistent with the values experimentally observed from long range photocarrier transport. The elastic properties are also investigated for the first time, which shows that HC(NH_2)_2PbI_3 is mechanically stable and ductile and has weaker strength of the average chemical bond. This work sheds light on the understanding of applications of HC(NH_2)_2PbI_3 as the perovskite in a planar-heterojunction solar cell light absorber fabricated on flexible polymer substrates.     

基于扫描电子显微镜的碳纳米管拾取操作方法研究

碳纳米管场效应管是未来纳米器件的发展方向,而制造纳米器件的前提是拾取碳纳米管,基于扫描电子显微镜(SEM)的微纳机器人操作系统能够实现碳纳米管拾取操作.本文建立拾取操作中碳纳米管与原子力显微镜(AFM)探针间范德瓦耳斯力力学模型,不同接触状态下范德瓦耳斯力越大越有利于拾取碳纳米管.在SEM视觉反馈图像中建立相对坐标系,首先提出倾角变值方法检测碳纳米管与AFM探针的接触状态,然后运用动态差值方法识别碳纳米管与AFM探针空间位姿并校正碳纳米管位姿,最后自下而上拾取碳纳米管.实验结果表明:拟合直线倾角变值较大时碳纳米管与AFM探针发生接触,动态差值变化为零时碳纳米管与AFM探针为空间线接触,在完全线接触模型下选择合适的接触角度、接触长度和拾取速度能够成功拾取碳纳米管.     

双色红外共孔径消热差光学系统设计

针对红外搜索跟踪系统对目标的探测,为提高光学系统在复杂背景下的探测能力,设计了双色红外共口径光学系统。系统工作波段为红外中波3 m~5 m和红外长波8 m~12 m,采用分光型RC系统实现双波段共孔径清晰成像,总焦距为400 mm,相对孔径D/f=1/2,全视场角为2,为了抑制中波的热辐射杂光,对中波系统实现了二次成像,通过红外材料与光焦度的合理分配实现了折反式被动消热差设计。设计结果表明,系统在-40℃～+60℃工作温度下像质优良,能够满足红外搜索跟踪系统的使用需求。     

土壤中有机氯农药残留分析用标准样品的制备

介绍了土壤中有机氯农药残留分析用标准样品的制备方法。土壤样品经风干、研磨、筛分、混匀后装瓶。样品经索氏提取、弗罗里硅土小柱净化后,采用气相色谱-质谱法对残留的有机氯农药进行测定。结果表明,采自沈阳地区的土壤中的有机氯农药含量分布较为均匀,是一种理想的环境标准样品候选物样品。该研究为土壤中有机氯农药残留分析用标准样品的研制奠定了基础。     

一种近红外光记录与存储材料——克酮酸染料的三阶非线性光学性质

克酮酸染料是一类新型的近红外吸收染料,由于具有良好的光热稳定性和荧光性能,因而在光记录与存储等领域有着潜在的应用价值.本文利用简并四波混频技术,在近红外区不同吸收波长,在脉宽为130 fs条件下研究了一种吲哚克酮酸染料在溶液和薄膜中的三阶非线性光学性质.该克酮酸染料在773 nm,四氢呋喃溶液中的共振三阶超分子极化率γ为5.3×10^-29esu,在薄膜中的共振三阶非线性极化率χ⁽³⁾值达到10^-8esu数量级.同时,对于三阶非线性光学响应及其动力学机制也进行了研究和探讨.     

2,5-环己二烯酮类的固相光化学(Ⅱ)

本文报道了2,4,6-三叔丁基-4-甲氧基-2,5-环己二烯酮的固相光化学反应,所得三种产物的比率随温度而变化,而液相光化学反应与温度无关。用带有NaNO₂滤色液的光照射该化合物,几乎得到100％的列米酮。在列米酮中加入少量萘的固相光化学反应所得产物的比率随萘量而变化。     

稀土焦绿石化合物Er-2Fe4/3W2/3O7的高温高压多形转变

F.Basile和M.A.Subramanian等人在常压高温下合成出变形的焦绿石化合物Er₂Fe_4/3W_2/3O₇,并用X射线粉末衍射法定出其结构属六方晶系。但对这种化合物的高温高压结构研究未见文献报导。我们在高压高温下进行了这种化合物的多形转变的研究。     

红树植物海漆中Taraxerone化合物的结构解析

应用葡聚糖凝胶LH-20,硅胶柱层析等手段,从红树植物海漆Excoecaria agallocha的低极性部位中分离纯化了1个三萜类化合物,结合多种波谱方法（ESI-MS, 1D NMR, 2D NMR, UV）,确定它的结构为Taraxerone. 本文将报道该化合物的分离纯化及波谱解析.     

超级里德伯原子间的稳态关联集体激发与量子纠缠

处于同一偶极阻塞区域的里德伯原子系综可以看作一个超级原子,如果它们被捕获在两个不同的光偶极阱中,那么每一个光偶极阱中的子原子系综可以看作为一个亚超级原子.由于这两个亚超级原子共享不超过一个激发的里德伯原子,所以它们会强烈地关联起来.本文研究这两个里德伯亚超级原子的稳态关联集体激发特性和量子纠缠行为.结果表明原子数目带来的影响非常明显:里德伯亚超级原子越大(包含原子数目越多),集体激发概率越大;最大纠缠只发生在等大的两个里德伯亚超级原子之间.通过增加原子数目,可以实现介观领域的量子纠缠,对量子-经典对应的研究以及量子信息处理有着重要的作用.