scholarly journals Charge localization and trapping at surfaces in lead-iodide perovskites: the role of polarons and defects

2020 ◽  
Vol 8 (14) ◽  
pp. 6882-6892 ◽  
Author(s):  
Francesco Ambrosio ◽  
Daniele Meggiolaro ◽  
Edoardo Mosconi ◽  
Filippo De Angelis
Keyword(s):  
Energy Levels ◽  
Charge Carriers ◽  
Lead Iodide ◽  
Flat Surfaces ◽  
Charge Localization ◽  
Formation Energies ◽  
Localization Of Charge Carriers

Separate localization of charge carriers for pristine and flat surfaces. Bulk-like physics of defects for the MAI surface while lower formation energies and deeper energy levels for the PbI2 surface.

Role of the Structure and Electronic Properties of Fe2O3-MoO3 Catalyst on the Dehydration of Isopropyl Alcohol

1993 ◽  
Vol 58 (7) ◽  
pp. 1591-1599 ◽  
Author(s):  
Abd El-Aziz A. Said
Keyword(s):  
Active Sites ◽  
Isopropyl Alcohol ◽  
Oxide Catalyst ◽  
Flow System ◽  
Charge Carriers ◽  
X Ray Diffraction ◽  
X Ray ◽  
Catalyst Composition ◽  
Surface Active

Molybdenum oxide catalyst doped or mixed with (1 - 50) mole % Fe3+ ions were prepared. The structure of the original samples and the samples calcined at 400 °C were characterized using DTA, X-ray diffraction and IR spectra. Measurements of the electrical conductivity of calcined samples with and without isopropyl alcohol revealed that the conductance increases on increasing the content of Fe3+ ions up to 50 mole %. The activation energies of charge carriers were determined in presence and absence of the alcohol. The catalytic dehydration of isopropyl alcohol was carried out at 250 °C using a flow system. The results obtained showed that the doped or mixed catalysts are active and selective towards propene formation. However, the catalyst containing 40 mole % Fe3+ ions exhibited the highest activity and selectivity. Correlations were attempted to the catalyst composition with their electronic and catalytic properties. Probable mechanism for the dehydration process is proposed in terms of surface active sites.

scholarly journals A New Piano-Stool Ruthenium(II) P-Cymene-Based Complex: Crystallographic, Hirshfeld Surface, DFT, and Luminescent Studies

Crystals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 13
Author(s):  
Mohd. Muddassir ◽  
Abdullah Alarifi ◽  
Mohd. Afzal
Keyword(s):  
Density Functional ◽  
Weak Interactions ◽  
Energy Levels ◽  
Hirshfeld Surface ◽  
Binding Energies ◽  
Orbital Energy ◽  
Aminosalicylic Acid ◽  
Full Characterization

A new complex (Ru(η6-p-cymene)(5-ASA)Cl2) (1) where 5-ASA is 5-aminosalicylic acid has been prepared by reacting the ruthenium arene precursors ((η6-arene)Ru(μ-Cl)Cl)2, with the 5-ASA ligands in a 1:1 ratio. Full characterization of complex 1 was accomplished by elemental analysis, IR, and TGA following the structure obtained from a single-crystal X-ray pattern. The structural analysis revealed that complex 1 shows a “piano-stool” geometry with Ru-C (2.160(5)- 2.208(5)Å), Ru-N (2.159(4) Å) distances, which is similar to equivalents sister complex. Density functional theory (DFT) was used to calculate the significant molecular orbital energy levels, binding energies, bond angles, bond lengths, and spectral data (FTIR, NMR, and UV–VIS) of complex 1, consistent with the experimental results. The IR and UV–VIS spectra of complex 1 were computed using all of the methods and choose the most appropriate way to discuss. Hirshfeld surface analysis was also executed to understand the role of weak interactions such as H⋯H, C⋯H, C-H⋯π, and vdW interactions, which play a significant role in the crystal environment’s stability. Moreover, the luminescence results at room temperature show that complex 1 gives a more intense emission band positioned at 465 nm upon excitation at 330 nm makes it a suitable candidate for the building of photoluminescent material.

scholarly journals The role of L/W in the solar radiation for Saharian cities

2019 ◽  
Vol 91 ◽  
pp. 05006
Author(s):  
Rami Qaoud ◽  
Alkama Djamal
Keyword(s):  
Solar Radiation ◽  
Solar Energy ◽  
Energy Levels ◽  
Direct Solar Radiation ◽  
Test Field ◽  
Natural Lighting ◽  
The Difference ◽  
The Impact ◽  
The Relationship

The urban fabric of the desert cities is based on the principle of reducing the impact of urban canyons on direct solar radiation. Here comes this research, which is based on a comparative study of the periods of direct solarisation and values of the solar energy of urban canyons via two urban fabrics that have different building densities, where the ratio between L/W is different. In order to obtain the real values of the solar energy (thermal, lighting), the test field was examined every two hours, each three consecutive days. The measurement stations are positioned by the three types of the relationship between L/W, (L≥2w, L=w, L≤0.5w). According to the results, we noticed and recorded the difference in the periods of direct solarization between the types of urban engineering canyons, reaching 6 hours a day, the difference in thermal values of air, reaching 4 °C, and the difference in periods of direct natural lighting, reaching 6 hours. It should be noted that the role of the relationship between L/W is to protect the urban canyons by reducing the impact of direct solar radiation on urban canyons, providing longer hours of shading, and reducing solar energy levels (thermal, lighting) at the urban canyons. This research is classified under the research axis (the studies of external spaces in the urban environment according to the bioclimatic approach and geographic approach). But this research aims to focus on the tracking and studying the distribution of the solar radiation - thermal radiation and lighting radiation - in different types of street canyons by comparing the study of the direct solarization periods of each type and the quantity of solar energy collected during the solarization periods.

Molecular modulation of calcium oxalate crystallization

2006 ◽  
Vol 291 (6) ◽  
pp. F1123-F1132 ◽  
Author(s):  
James J. De Yoreo ◽  
S. Roger Qiu ◽  
John R. Hoyer
Keyword(s):  
Molecular Modeling ◽  
Calcium Oxalate ◽  
Stone Formation ◽  
Energy Levels ◽  
Critical Role ◽  
Specific Interactions ◽  
Crystal Surfaces ◽  
Site Specific

Calcium oxalate monohydrate (COM) is the primary constituent of the majority of renal stones. Osteopontin (OPN), an aspartic acid-rich urinary protein, and citrate, a much smaller molecule, are potent inhibitors of COM crystallization at levels present in normal urine. Current concepts of the role of site-specific interactions in crystallization derived from studies of biomineralization are reviewed to provide a context for understanding modulation of COM growth at a molecular level. Results from in situ atomic force microscopy (AFM) analyses of the effects of citrate and OPN on growth verified the critical role of site-specific interactions between these growth modulators and individual steps on COM crystal surfaces. Molecular modeling investigations of interactions of citrate with steps and faces on COM crystal surfaces provided links between the stereochemistry of interaction and the binding energy levels that underlie mechanisms of growth modification and changes in overall crystal morphology. The combination of in situ AFM and molecular modeling provides new knowledge that will aid rationale design of therapeutic agents for inhibition of stone formation.

Localization of charge carriers by Pr in theTl2Ba2Ca1−xPrxCu2Oysystem

2002 ◽  
Vol 66 (21) ◽  
Author(s):  
S. N. Bhatia ◽  
P. Chowdhury ◽  
S. Gupta ◽  
B. D. Padalia
Keyword(s):  
Charge Carriers ◽  
Localization Of Charge Carriers

scholarly journals WHY SCREENING EFFECTS DO NOT INFLUENCE THE CASIMIR FORCE

2009 ◽  
Vol 24 (08n09) ◽  
pp. 1721-1742 ◽  
Author(s):  
V. M. MOSTEPANENKO ◽  
R. S. DECCA ◽  
E. FISCHBACH ◽  
B. GEYER ◽  
G. L. KLIMCHITSKAYA ◽  
...  
Keyword(s):  
Casimir Force ◽  
Charge Carriers ◽  
Reflection Coefficients ◽  
Dispersion Forces ◽  
Physical Reason ◽  
Lifshitz Theory ◽  
Third Law Of Thermodynamics ◽  
Applicability Condition ◽  
And Diffusion

The Lifshitz theory of dispersion forces leads to thermodynamic and experimental inconsistencies when the role of drifting charge carriers is included in the model of the dielectric response. Recently modified reflection coefficients were suggested that take into account screening effects and diffusion currents. We demonstrate that this theoretical approach leads to a violation of the third law of thermodynamics (Nernst's heat theorem) for a wide class of materials and is excluded by the data from two recent experiments. The physical reason for its failure is explained by the violation of thermal equilibrium, which is the fundamental applicability condition of the Lifshitz theory, in the presence of drift and diffusion currents.

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