Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

The adiabatic‐connection framework has been widely used to explore the properties of the correlation energy in density‐functional theory. The integrand in this formula may be expressed in terms of the electron–electron interactions directly, involving intrinsically two‐particle expectation values. Alternatively, it may be expressed in terms of the kinetic energy, involving only one‐particle quantities. In this work, we explore this alternative representation for the correlation energy and highlight some of its potential for the construction of new density functional approximations. The kinetic‐energy based integrand is effective in concentrating static correlation effects to the low interaction strength regime and approaches zero asymptotically, offering interesting new possibilities for modeling the correlation energy in density‐functional theory     

用激光三角法重构混凝土断裂面三维轮廓与断裂能分析

采用基于激光三角法的测试方法对混凝土断面表面轮廓进行了三维重构,初步的断面分析结果表明,相对于传统断面分析方法,本试验方法实现了断面的无损、快速和准确的测量分析,在测量到的断面基础上,给出了本试验所得到的混凝土材料断裂能与分维的关系。     

The Emerging Use of Quantum Dots in Analysis

Abstract

The optical properties of quantum dots (QDs) have made them attractive materials in diverse fields of application. Since water‐soluble derivatives were obtained, quantum dots have attracted intensive research interest in sensing, diagnosis, imaging, and optical tracking. The analytes that have been targeted span ions, small chemical molecules, proteins, nucleic acids, and cells. The fluorescence of functionalized QDs can be quenched, enhanced, or even ‘switch’ on and off in different cases. However, the mechanisms behind these various responses are not yet all fully understood. This review gives an overview of the emerging use of QDs in analysis. Typical examples, in particular in relation to the discussion on mechanisms are highlighted.     

Suppressing Strong Exciton–Phonon Coupling in Blue Perovskite Nanoplatelet Solids by Binary Systems

Quasi-two-dimensional (2D) perovskites are promising candidates for light generation owing to their high radiative rates. However, strong exciton–phonon interactions caused by mechanical softening of the surface act as a bottleneck in improving their suitability for a wide range of lighting and display applications. Moreover, it is not easily available to tune the phonon interactions in bulk films. Here, we adopt bottom-up fabricated blue emissive perovskite nanoplatelets (NPLs) as model systems to elucidate and as well as tune the phonon interactions via engineering of binary NPL solids. By optimizing component domains, the phonon coupling strength can be reduced by a factor of 2 driven by the delocalization of 2D excitons in out-of-plane orientations. It shows the picosecond energy transfer originated from the Förster resonance energy transfer (FRET) efficiently competes with the exciton–phonon interactions in the binary system.     

Manipulating Light-Induced Dynamic Macro-Movement and Static Photonic Properties within 1D Isostructural Hydrogen-Bonded Molecular Cocrystals

Smart molecular crystals with light-driven mechanical responses have received interest owing to their potential uses in molecular machines, artificial muscles, and biomimetics. However, challenges remain in control over both the dynamic photo-mechanical behaviors and static photonic properties of molecular crystals based on the same molecule. Herein, we show the construction of isostructural co-crystals allows their light-induced cracking and jumping behaviors (photosalient effect) to be controlled. Hydrogen-bonded co-crystals from 4-(1-naphthylvinyl)pyridine ( NVP ) with co-formers (tetrafluoro-4-hydroxybenzoic acid ( THA ) and tetrafluorobenzoic acid ( TA )) crystallize as isostructural crystals, but have different static and dynamic photo-mechanical behaviors. These differences are due to alternations in the orientation of NVP and hydrogen-bonding modes of the co-formers. After light activation, the 1D NVP-TA crystal splits and shears off within 1 s. For NVP-THA , its photostability and high quantum yield give novel photonic properties, including low optical waveguide loss, highly polarized anisotropy, and efficient up-conversion fluorescence.     

Building Polyoxometalate “Nano-Walls” on 3D Porous Carbon Paper: A Solar Steam Generation System for Water Purification

As promising fresh-water purification devices, solar steam generation systems have attracted significant attention recently. However, in practice, the approach often suffers from a poor solar energy conversion efficiency and a low water production rate due to poor material selection and inefficient microscopic structure design. Here, we fabricate an efficient solar steam generation system by “building” polyoxometalate “nano-walls” on rice paper-derived three-dimensional porous carbon paper. In this solar steam generation system, the height of the vertically aligned CoP₄Mo₆ “nano-walls” range from 100 to 150 nm with thicknesses about 15 to 25 nm. Under 1 sun irradiation (1 sun = 1 kW m⁻²), the surface temperature increases from 29 to 50 °C in a short time with a solar thermal conversion efficiency achieving 92.8 %. The stability and durability of this solar steam generation system, which withstands fifteen cycle continuous tests, also offer good prospects. Its attractive solar energy conversion performance originates from the intense sunlight absorption and high conversion ability of the CoP₄Mo₆ “nano-walls”, as well as extremely promising heat localization and water transportation properties of the three-dimensional porous carbon paper. This solar steam generation system, which has produced some inspiring results, is employed for seawater desalination and for purification of water polluted with organic dyes.     

Mg掺杂CuAlO2电子结构的第一性原理研究

利用基于密度泛函理论的第一性原理方法,研究了CuAlO2晶体电子结构以及替位Mg杂质的特性。结果表明,Mg替代Al原子时形成受主杂质能级,而替代Cu原子时形成施主杂质能级;同时也计算了它们的形成能,发现前者是吸热反应,而后者是放热反应。另外,比较Mg替代Al与Mg替代Cu掺杂前后计算结果,发现前者费米能级变化不是很明显;而后者掺杂后费米能级明显向导带底移动。研究表明掺杂可改变CuAlO2的导电类型和电导强弱,此结果对实验具有很好的参考价值。     

In气氛下晶体生长对Mg掺杂p-Al_xGa_(1-x)N激活能的影响

Ⅲ-Ⅴ族氮化物宽禁带半导体材料体系中,普通方法生长的p型外延层电导率一般都很低,成为了制约器件性能提高的瓶颈。在p-AlxGa1-xN材料中,Mg受主的激活能较大,并且随Al组份增加而增大。通过在p-AlxGa1-xN材料生长过程中引入三甲基铟(TMIn),发现能有效地降低AlxGa1-xN材料中受主态的激活能。为研究不同In气氛下生长的p-AlxGa1-xN材料的性质,在使用相同二茂基镁(CP2Mg)的情况下,改变TMIn流量,生长了A,B,C和D四块样品。X射线衍射(XRD)组份分析表明:在1100℃下生长AlxGa1-xN外延层时,In的引入不会影响晶体组份。利用变温霍尔(Hall)测试研究了p-AlxGa1-xN材料中受主的激活能,结果表明:In气氛下生长的外延层相比无In气氛下生长的外延层,受主激活能明显降低,电导率显著提高。采用这种方法改进深紫外发光二极管(LED)的p-AlxGa1-xN层后,LED器件性能明显提高。