MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

2018 ◽  
Vol 116 (7-8) ◽  
pp. 1078-1090 ◽  
Author(s):  
Yingli Niu ◽  
Wenqiang Li ◽  
Qian Peng ◽  
Hua Geng ◽  
Yuanping Yi ◽  
...  
Keyword(s):  
Software Package ◽  
Functional Materials ◽  
Luminescent Properties ◽  
Molecular Materials ◽  
Property Prediction

Benzoyl Halide as Alternative Precursor for Synthesis of Lead Free Double Perovskite Cs3Bi2Br9 Nanocrystals

2020 ◽  
Vol 20 (6) ◽  
pp. 3802-3808
Author(s):  
Ashish Kumar ◽  
S. S. Rawat ◽  
Sanjay Kumar Swami ◽  
Vidya Nand Singh ◽  
Ritu Srivastava
Keyword(s):  
Visible Region ◽  
Functional Materials ◽  
Double Perovskite ◽  
Luminescent Properties ◽  
Lead Free ◽  
Time Resolved ◽  
Injection Process ◽  
Vis Spectroscopy ◽  
Different Temperatures ◽  
Reduced Toxicity

Ternary bismuth halides are interesting functional materials closely related to Pb halide perovskite photovoltaic material, and are widely sought after due to reduced toxicity of Bi compared to Pb. There are several reports on synthesis of Cs3Bi2Br9 nanocrystals (NCs) due to its being relatively stable compared to lead perovskite. Cs3Bi2Br9 nanocrystals have been synthesised using benzoyl bromide as an precursor using hot injection process at two different temperatures of 120 °C and 160 °C. Samples have been characterized for its structural, optical, microstructural and luminescent properties using X-ray diffraction, (XRD) UV-Vis spectroscopy, high resolution transmission electron microscopy and photoluminescent spectroscopy. XRD showed formation of Cs3Bi2Br9 phase with mono-crystalline structure. UV-Vis showed two types of band gap in the visible region which shows that the material can be used for photovoltaic applications. HRTEM confined the particles to be composed of nanocrystals with ˜5 nm particles in the samples grown at 120 °C and it the particles joined together yield various structures composed of nanoparticles. The time resolved photoluminescence shows average life times of 3.067 ns and 4.761 ns for samples grown at two different temperatures. To the best of our knowledge, this is the first report where benzoyl halide has been used as alternative precursor for the synthesis of lead free double perovskite Cs3Bi2Br9 nanocrystals which have many applications.

Nine isomorphous lanthanide–uranyl f–f bimetallic materials with 2-thiophenecarboxylic acid and terpyridine: structure and concomitant luminescent properties

CrystEngComm ◽  
2018 ◽  
Vol 20 (34) ◽  
pp. 4997-5011 ◽  
Author(s):  
J. August Ridenour ◽  
Christopher L. Cahill
Keyword(s):  
Luminescent Properties ◽  
Molecular Materials ◽  
Lanthanide Luminescence ◽  
Bimetallic Materials

Concomitant and semi-selective uranyl and lanthanide luminescence observed within a series of f–f bimetallic molecular materials (UO22+/Ln = Pr–Er).

Achieving white light emission and increased magnetic anisotropy by transition metal substitution in functional materials based on dinuclear DyIII(4-pyridone)[MIII(CN)6]3− (M = Co, Rh) molecules

2018 ◽  
Vol 6 (3) ◽  
pp. 473-481 ◽  
Author(s):  
Junhao Wang ◽  
Szymon Chorazy ◽  
Koji Nakabayashi ◽  
Barbara Sieklucka ◽  
Shin-ichi Ohkoshi
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Magnetic Anisotropy ◽  
White Light ◽  
Light Emission ◽  
Functional Materials ◽  
White Light Emission ◽  
Molecular Materials ◽  
Metal Substitution ◽  
Transition Metal Substitution

Cobalt(iii) replaced with heavier rhodium(iii) in the Dy–Co/Rh molecular materials modulates their photoluminescent and magnetic properties.

A new two-dimensional extended adenine and thiophenecarboxylate mixed-ligand zinc(II) complex: synthesis, structure, thermostability and luminescent properties

2015 ◽  
Vol 71 (12) ◽  
pp. 1069-1073 ◽  
Author(s):  
Yang Liu ◽  
Yong-Lan Feng ◽  
Wei-Wei Fu
Keyword(s):  
Excited States ◽  
Radiative Decay ◽  
Functional Materials ◽  
Polymeric Materials ◽  
Luminescent Properties ◽  
Two Dimensional ◽  
Metal Centre ◽  
Enhanced Photoluminescence ◽  
Coordination Behaviour ◽  
Selection Of

The design and preparation of crystalline polymeric materials has attracted increasing attention due to their diverse applications as functional materials in gas storage, separation, catalysis, sensing and photoluminescence. The judicious selection of organic linkers is critical for varying the coordination behaviour of the metal ions and determining the overall characteristics of the networks. A new adenine-based ZnIIcoordination polymer, [Zn(C6H2O4S)(C5H5N5)]nor [Zn(tdc)(9H-ade)] (H2tdc is thiophene-2,5-dicarboxylic acid and ade is adenine), has been prepared hydrothermally and the crystal structure exhibits in its packing two-dimensional (4,4) grid sheets parallel to theabplane, featuring two distinct square cavities delimited by the two types of ligands and the ZnIIions with the dimensions 6.6 × 6.6 and 10.2 × 10.2 Å (based on the Zn...Zn distance). The title complex shows enhanced photoluminescence at 378 nm compared to the free ligands, suggesting that the coordination of H2tdc or adenine to the metal centre effectively increases the rigidity of the ligands and reduces the energy loss by radiative decay of intraligand excited states.

scholarly journals Physically inspired deep learning of molecular excitations and photoemission spectra

2021 ◽  
Author(s):  
Julia Westermayr ◽  
Reinhard Maurer
Keyword(s):  
Deep Learning ◽  
First Principles ◽  
Functional Materials ◽  
Building Blocks ◽  
Spectroscopic Property ◽  
Property Prediction ◽  
Chemical Complexity ◽  
Molecular Building Blocks ◽  
Significant Chemical

Modern functional materials consist of large molecular building blocks with significant chemical complexity which limits spectroscopic property prediction with accurate first-principles methods. Consequently, a targeted design of materials with tailored...

Quanitative aspects of electron diffraction using electron holography

1995 ◽  
Vol 53 ◽  
pp. 616-617
Author(s):  
E. Völkl ◽  
L.F. Allard ◽  
B. Frost ◽  
T.A. Nolan
Keyword(s):  
Electron Beam ◽  
Electron Diffraction ◽  
Software Package ◽  
Spatial Coherence ◽  
Electron Holography ◽  
Image Intensity ◽  
Interference Fringes ◽  
Complex Image ◽  
The Difference ◽  
Recorded Image

Off-axis electron holography has the well known ability to preserve the complex image wave within the final, recorded image. This final image described by I(x,y) = I(r) contains contributions from the image intensity of the elastically scattered electrons IeI (r) = |A(r) exp (iΦ(r)) |, the contributions from the inelastically scattered electrons IineI (r), and the complex image wave Ψ = A(r) exp(iΦ(r)) as:(1) I(r) = IeI (r) + Iinel (r) + μ A(r) cos(2π Δk r + Φ(r))where the constant μ describes the contrast of the interference fringes which are related to the spatial coherence of the electron beam, and Φk is the resulting vector of the difference of the wavefront vectors of the two overlaping beams. Using a software package like HoloWorks, the complex image wave Ψ can be extracted.

Computer programs for the calculation of x-ray intensities emitted by elements in multi-layer structures

1990 ◽  
Vol 48 (2) ◽  
pp. 216-217
Author(s):  
G.F. Bastin ◽  
H.J.M. Heijligers ◽  
J.M. Dijkstra
Keyword(s):  
Software Package ◽  
Light Element ◽  
Matrix Correction ◽  
Excellent Performance ◽  
Element Analysis ◽  
X Ray ◽  
Know How ◽  
Accurate Knowledge ◽  
Layer Structures ◽  
Bulk Matrix

For the calculation of X-ray intensities emitted by elements present in multi-layer systems it is vital to have an accurate knowledge of the x-ray ionization vs. mass-depth (ϕ(ρz)) curves as a function of accelerating voltage and atomic number of films and substrate. Once this knowledge is available the way is open to the analysis of thin films in which both the thicknesses as well as the compositions can usually be determined simultaneously.Our bulk matrix correction “PROZA” with its proven excellent performance for a wide variety of applications (e.g., ultra-light element analysis, extremes in accelerating voltage) has been used as the basis for the development of the software package discussed here. The PROZA program is based on our own modifications of the surface-centred Gaussian ϕ(ρz) model, originally introduced by Packwood and Brown. For its extension towards thin film applications it is required to know how the 4 Gaussian parameters α, β, γ and ϕ(o) for each element in each of the films are affected by the film thickness and the presence of other layers and the substrate.

High Resolution Electron Microscopy of internal interfaces in layered materials

1990 ◽  
Vol 48 (4) ◽  
pp. 320-321
Author(s):  
Yoichi Ishida ◽  
Hideki Ichinose ◽  
Yutaka Takahashi ◽  
Jin-yeh Wang
Keyword(s):  
Grain Boundaries ◽  
Mirror Symmetry ◽  
Functional Materials ◽  
High Resolution Electron Microscopy ◽  
Layered Materials ◽  
Plane Boundary ◽  
Chemical Information ◽  
Layer Plane ◽  
High Tc ◽  
Cubic Metals

Layered materials draw attention in recent years in response to the world-wide drive to discover new functional materials. High-Tc superconducting oxide is one example. Internal interfaces in such layered materials differ significantly from those of cubic metals. They are often parallel to the layer of the neighboring crystals in sintered samples(layer plane boundary), while periodically ordered interfaces with the two neighboring crystals in mirror symmetry to each other are relatively rare. Consequently, the atomistic features of the interface differ significantly from those of cubic metals. In this paper grain boundaries in sintered high-Tc superconducting oxides, joined interfaces between engineering ceramics with metals, and polytype interfaces in vapor-deposited bicrystal are examined to collect atomic information of the interfaces in layered materials. The analysis proved that they are not neccessarily more complicated than that of simple grain boundaries in cubic metals. The interfaces are majorly layer plane type which is parallel to the compound layer. Secondly, chemical information is often available, which helps the interpretation of the interface atomic structure.

Pyridyl disulfide-based thiol–disulfide exchange reaction: shaping the design of redox-responsive polymeric materials

2020 ◽  
Vol 11 (48) ◽  
pp. 7603-7624
Author(s):  
Ismail Altinbasak ◽  
Mehmet Arslan ◽  
Rana Sanyal ◽  
Amitav Sanyal
Keyword(s):  
Exchange Reaction ◽  
Functional Materials ◽  
Polymeric Materials ◽  
Disulfide Exchange ◽  
Redox Responsive ◽  
Synthetic Approaches

This review provides an overview of synthetic approaches utilized to incorporate the thiol-reactive pyridyl-disulfide motif into various polymeric materials, and briefly highlights its utilization to obtain functional materials.

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