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.     

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.     

RbCl和CsCl水溶液结构的X射线散射及经验势结构精修模拟

采用X射线散射法研究了RbCl和CsCl水溶液的结构,利用基于经验势的结构精修(EPSR)方法获得了溶液中的水合Cl^-、Rb⁺、Cs⁺、离子缔合及本体水的对径向分布函数、配位数分布及空间密度分布(3D结构)等结构信息。在水溶液中,Cl^-具有相对稳定的6水合结构,其水合距离为0.321 nm,外加阳离子对其水合作用的影响不明显。7.3 ± 1.4个水分子与Rb⁺水合,其特征水合距离为0.297 nm,8.4 ± 1.6个水分子与Cs⁺水合其水合距离为0.312 nm。Cs⁺不具有第二水合层,而Rb⁺表现出了更强的水合能力,具有较明显的第二水合层。Cl^-、Rb⁺及Cs⁺常被认为是“结构破坏”型离子。从微观角度来看这种所谓的“结构破坏”主要体现在破坏了本体水分子的第二水合层保持四面体构型的趋势。RbCl和CsCl水溶液中部分存在着Rb-Cl和Cs-Cl直接接触离子对,在1.0 mol·dm^-3的溶液中Rb-Cl及Cs-Cl的特征距离分别为0.324和0.336 nm,溶剂分割离子对的距离则都在0.6 nm左右。相对于Cs⁺,Rb⁺与Cl^-离子之间表现出了更强的缔合能力。     

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.     

After Effects特效包装

3D Stroke效果本文中,我们将学习视频特效包装中常见的3D Stroke的效果的制作。分形动画本节将告诉你如何使用3D Stroke通过一个重复的矩形在三维空间中建立一个抽象动画图形。(1) 在After Effects中建一个新层:名称:main ,尺寸:640×480,帧频:29.97fps,长度:4s,建立一个新的64     

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。     

1452年4月15日：一位科学先驱的诞生——达 芬奇

1994年,亿万巨富比尔·盖茨花3千万美元的天价买下了达·芬奇（Leonardo da Vinci）的手稿《莱斯特抄本》（Codex Leicester）。身为“文艺复兴人士”的缩影,达·芬奇主要以他的艺术名作如《最后的晚餐》和《蒙娜丽莎》闻名于世。直到20世纪,修道士于60年代在他的老家发掘出其手抄本原稿,并加以修复,里面的笔记和注记全都是左撇子达·芬奇以左手反向由右向左书写,难以解读,只能借着镜子才能辨识,但此抄本却巩固了他在当时是最伟大科学家之一的地位。     

1946年8月 摩尔学院的专题演讲系列

在今日笔记型与掌上型个人计算机的网络时代,很难令人相信“计算机”及其开发的概念曾遭到顽强的抗拒,甚至科学家和工程师对于此科技内涵的掌控也都很迟钝。造成此心态改变最有影响力的事件之一是,宾州大学摩尔电机工程学院于1946年7月8日至8月31日所举办的一系列共48场的专题演讲。演讲者是计算领域各方面的专家,演讲内容精心设计,以灌输电子计算的最新知识与进展,而摩尔学院在此方面出类拔萃。摩尔学院的演讲所传递的观念对往后多年计算器的发展方向有着深远的影响。     

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。