scholarly journals The Impact of Dipolar Layers on the Electronic Properties of Organic/Inorganic Hybrid Interfaces

2019 ◽  
Vol 6 (14) ◽  
pp. 1900581 ◽  
Author(s):  
Egbert Zojer ◽  
Thomas C. Taucher ◽  
Oliver T. Hofmann
Keyword(s):  
Electronic Properties ◽  
Inorganic Hybrid ◽  
The Impact

Atomic structures and electronic properties of Ta-doped 2H-NbSe2

RSC Advances ◽  
2014 ◽  
Vol 4 (101) ◽  
pp. 57541-57546 ◽  
Author(s):  
Hongping Li ◽  
Shuai Liu ◽  
Lin Chen ◽  
Jun Wu ◽  
Peng Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
The Impact ◽  
Ta Doping

First-principles calculations are conducted to investigate the impact of Ta doping on the atomistic structures and electronic properties of the technologically relevant 2H-NbSe2.

scholarly journals The impact of molecular polarization on the electronic properties of molecular semiconductors

2004 ◽  
Vol 66 (3) ◽  
pp. 392-398 ◽  
Author(s):  
M. N Bussac ◽  
J. D Picon ◽  
L Zuppiroli
Keyword(s):  
Electronic Properties ◽  
Molecular Semiconductors ◽  
The Impact

Defects of monolayer PbI2: a computational study

2021 ◽  
Vol 23 (36) ◽  
pp. 20553-20559
Author(s):  
Han Wang ◽  
Xiao Wang ◽  
Da Li
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Systematic Study ◽  
Computational Study ◽  
The Stability ◽  
The Impact

We performed a systematic study on the defects in PbI2 of both 1T and 1H phases by DFT calculations. The stability at the neutral and charged states was calculated. The impact of the defects on the electronic properties was also discussed.

scholarly journals The Electronic Properties of Extended Defects in SrTiO3—A Case Study of a Real Bicrystal Boundary

Crystals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 665 ◽  
Author(s):  
Christian Rodenbücher ◽  
Dominik Wrana ◽  
Thomas Gensch ◽  
Franciszek Krok ◽  
Carsten Korte ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Boundary Region ◽  
Thermal Reduction ◽  
Fluorescence Lifetime Imaging ◽  
Extended Defects ◽  
Force Microscopy ◽  
Ab Initio Simulations ◽  
Complementary Method ◽  
Inhomogeneous Properties ◽  
The Impact

This study investigates the impact of extended defects such as dislocations on the electronic properties of SrTiO3 by using a 36.8° bicrystal as a model system. In order to evaluate the hypothesis that dislocations can serve as preferential reduction sites, which has been proposed in the literature on the basis of ab initio simulations, as well as on experiments employing local-conductivity atomic force microscopy (LC-AFM), detailed investigations of the bicrystal boundary are conducted. In addition to LC-AFM, fluorescence lifetime imaging microscopy (FLIM) is applied herein as a complementary method for mapping the local electronic properties on the microscale. Both techniques confirm that the electronic structure and electronic transport in dislocation-rich regions significantly differ from those of undistorted SrTiO3. Upon thermal reduction, a further confinement of conductivity to the bicrystal boundary region was found, indicating that extended defects can indeed be regarded as the origin of filament formation. This leads to the evolution of inhomogeneous properties of defective SrTiO3 on the nano- and microscales.

scholarly journals Nanoscale mapping of chemical composition in organic-inorganic hybrid perovskite films

2019 ◽  
Vol 5 (10) ◽  
pp. eaaw6619 ◽  
Author(s):  
R. Szostak ◽  
J. C. Silva ◽  
S.-H. Turren-Cruz ◽  
M. M. Soares ◽  
R. O. Freitas ◽  
...  
Keyword(s):  
Structural Changes ◽  
Operating Conditions ◽  
Chemical Diversity ◽  
Local Composition ◽  
Inorganic Hybrid ◽  
Hexagonal Polytype ◽  
Hybrid Perovskite ◽  
Individual Grains ◽  
Analytical Tools ◽  
The Impact

Lead-based organic-inorganic hybrid perovskite (OIHP) solar cells can attain efficiencies over 20%. However, the impact of ion mobility and/or organic depletion, structural changes, and segregation under operating conditions urge for decisive and more accurate investigations. Hence, the development of analytical tools for accessing the grain-to-grain OIHP chemistry is of great relevance. Here, we used synchrotron infrared nanospectroscopy (nano-FTIR) to map individual nanograins in OIHP films. Our results reveal a spatial heterogeneity of the vibrational activity associated to the nanoscale chemical diversity of isolated grains. It was possible to map the chemistry of individual grains in CsFAMA [Cs0.05FA0.79MA0.16Pb(I0.83Br0.17)3] and FAMA [FA0.83MA0.17Pb(I0.83Br0.17)3] films, with information on their local composition. Nanograins with stronger nano-FTIR activity in CsFAMA and FAMA films can be assigned to PbI2 and hexagonal polytype phases, respectively. The analysis herein can be extended to any OIHP films where organic cation depletion/accumulation can be used as a chemical label to study composition.

scholarly journals Unraveling the impact of the Pd nanoparticle@BiVO4/S-CN heterostructure on the photo-physical & opto-electronic properties for enhanced catalytic activity in water splitting and one-pot three-step tandem reaction

2019 ◽  
Vol 1 (4) ◽  
pp. 1395-1412 ◽  
Author(s):  
Subhajyoti Samanta ◽  
Biswarup Satpati ◽  
Rajendra Srivastava
Keyword(s):  
Catalytic Activity ◽  
Electronic Properties ◽  
Water Splitting ◽  
Tandem Reaction ◽  
One Pot ◽  
Pd Nanoparticle ◽  
The Impact

Influence of Pd NPs in the BiVO4/S-CN photocatalyst is demonstrated for the efficient water splitting and imine synthesis via tandem reaction.

Acylation-Mediated ‘Kinetic Turn-On’ of 3-Amino-1,2,4,5-tetrazines

Synlett ◽  
2018 ◽  
Vol 29 (10) ◽  
pp. 1297-1302 ◽  
Author(s):  
Hannes Mikula ◽  
Stefan Kronister ◽  
Dennis Svatunek ◽  
Christoph Denk
Keyword(s):  
Reaction Kinetics ◽  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Biomedical Sciences ◽  
Target Molecule ◽  
Remarkable Increase ◽  
Turn On ◽  
The Impact ◽  
Strained Alkenes

The fast and biocompatible ligation of 1,2,4,5-tetrazines with strained alkenes has found numerous applications in biomedical sciences. The reactivity of a 1,2,4,5-tetrazine can generally be tuned by changing its electronic properties by varying the substituents in the 3- and/or 6-position. An increased reactivity of such bioorthogonal probes upon conjugation or attachment to a target molecule has not previously been described. Such an approach would be beneficial, as it would minimize the impact of residual tetrazine reagents and/or impurities. Herein, we describe such a ‘kinetic turn-on’ of 1,2,4,5-tetrazines upon conjugation. On the basis of the significant increase in reactivity following N-acylation predicted by quantum chemical calculations, we prepared 3-aminotetrazines and their corresponding acetylated derivatives. An investigation of the reaction kinetics indeed revealed a remarkable increase in reactivity upon acylation.

scholarly journals Evaluating the impact of thermal annealing on c-Si/Al2O3 interface: Correlating electronic properties to infrared absorption

AIP Advances ◽  
2018 ◽  
Vol 8 (7) ◽  
pp. 075204 ◽  
Author(s):  
C.-Y. Lee ◽  
S. Deng ◽  
T. Zhang ◽  
X. Cui ◽  
K. T. Khoo ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Thermal Annealing ◽  
Infrared Absorption ◽  
The Impact

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

scholarly journals Complexes of the tripodal phosphine ligands PhSi(XPPh2)3(X = CH2, O): synthesis, structure and catalytic activity in the hydroboration of CO2

2016 ◽  
Vol 45 (37) ◽  
pp. 14774-14788 ◽  
Author(s):  
Alicia Aloisi ◽  
Jean-Claude Berthet ◽  
Caroline Genre ◽  
Pierre Thuéry ◽  
Thibault Cantat
Keyword(s):  
Catalytic Activity ◽  
Coordination Chemistry ◽  
Electronic Properties ◽  
Phosphine Ligands ◽  
Phosphorus Ligands ◽  
The Impact

The coordination chemistry of Fe2+, Co2+and Cu+ions was explored with the ligands PhSi{CH2PPh2}3(1) and PhSi{OPPh2}3(2), so as to evaluate the impact of the electronic properties of the tripodal phosphorus ligands on the structure and reactivity of the corresponding complexes.

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