scholarly journals Intrinsic defect formation in peptide self-assembly

2015 ◽  
Vol 107 (4) ◽  
pp. 043701 ◽  
Keyword(s):  
Self Assembly ◽  
Defect Formation ◽  
Intrinsic Defect

scholarly journals Correction: Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study

2021 ◽  
Author(s):  
Ho Ngoc Nam ◽  
Ryo Yamada ◽  
Haruki Okumura ◽  
Tien Quang Nguyen ◽  
Katsuhiro Suzuki ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
Thermoelectric Material ◽  
First Principles ◽  
Defect Formation ◽  
Chem Phys ◽  
Intrinsic Defect ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
First Principles Study

Correction for ‘Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study’ by Ho Ngoc Nam et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp06624a.

Synthesis of ordered microporous/macroporous MOF-808 through modulator-induced defect-formation, and surfactant self-assembly strategies

2020 ◽  
Vol 22 (22) ◽  
pp. 12591-12604
Author(s):  
Carolina Ardila-Suárez ◽  
Daniel R. Molina V. ◽  
Halima Alem ◽  
Víctor G. Baldovino-Medrano ◽  
Gustavo E. Ramírez-Caballero
Keyword(s):  
Self Assembly ◽  
Defect Formation ◽  
Surface Composition ◽  
Chemical Surface ◽  
Similar Chemical

Ordered micro/macroporous MOF-808 materials with tunable porosity and similar chemical surface composition were synthesized through the modulator-induced defect-formation and surfactant self-assembly strategies.

On an intrinsic mechanism of surface defect formation producing polar, multidomain real-structures in molecular crystals

1998 ◽  
Vol 213 (9) ◽  
Author(s):  
J. Hulliger
Keyword(s):  
Surface Defect ◽  
Defect Formation ◽  
Point Of View ◽  
Intrinsic Defect ◽  
Orientational Disorder ◽  
Surface Attachment ◽  
Pyroelectric Effect ◽  
Attachment Sites ◽  
Intrinsic Mechanism ◽  
Large Growth

AbstractDipolar but achiral organic molecules may undergo orientational disorder in the bulk but particularly at the surface of a seed crystal. In cases where the activation energy for reversal of the dipoles in the bulk is much larger than that for reversal at the growing crystal faces, thermodynamic arguments predict that orientational disorder occurring at surface attachment sites can produce metastable but macroscopically large growth sectors, featuring different polar properties than the seed. If the process of nucleation produces a non-pyroelectric symmetry group, then orientational disorder at the surface may give rise to pyroelectric properties during subsequent growth. Similarly, for seeds belonging to a pyroelectric group, orientational disorder can reduce the initial pyroelectric effect. According to this new surface-related mechanism of intrinsic defect formation, acentric and achiral molecules are likely to form real-structures which show a pyroelectric effect, although from a crystallographic point of view, such crystals may be described topologically by e.g. a centric structure. These present views are applied to the space group

Synthesis of Ordered Microporous/Macroporous MOF-808 through Modulator-Induced Defect Formation, and Surfactant Self-Assembly Strategies

2019 ◽  
Author(s):  
Carolina Ardila-Suárez ◽  
Daniel R. Molina V. ◽  
Halima Alem ◽  
Víctor Gabriel Baldovino Medrano ◽  
Gustavo E Ramírez-Caballero
Keyword(s):  
Self Assembly ◽  
Active Sites ◽  
Defect Formation ◽  
The Self ◽  
Size Distributions ◽  
Pore Size Distributions ◽  
Interconnected Pores ◽  
Surfactant Assisted ◽  
Enhanced Crystallinity

<p>Ordered materials with interconnected porosity allow the diffusion of molecules within their inner porous structure to access the active sites located in the microporous core. As a follow-up of our work on engineering of MOF-808, in this contribution, we study the synthesis of defective MOF-808 using two different strategies: the use of modulators and the surfactant-assisted synthesis to obtain materials with ordered and interconnected pores. The results of the study indicated that (i) modulators agents led to formation of microporous/mesoporous MOFs through the formation of missing linker defects and (ii) the self-assembly of CTAB surfactant produced ordered microporous/macroporous network which enhanced crystallinity. However, the surface properties of the materials seem to be unaffected by the use of surfactants during synthesis. These results contribute to the development of ordered materials with a broad range of pore size distributions and give rise to new opportunities to extend the applications of MOF-808. </p>

A Laterally Resolved DLTS Study of Intrinsic Defect Diffusion in 4H-SiC after Low Energy Focused Proton Beam Irradiation

2010 ◽  
Vol 645-648 ◽  
pp. 431-434 ◽  
Author(s):  
Lars S. Løvlie ◽  
Lasse Vines ◽  
Bengt Gunnar Svensson
Keyword(s):  
Proton Beam ◽  
Point Defects ◽  
Defect Formation ◽  
Low Energy ◽  
Intrinsic Defect ◽  
Beam Irradiation ◽  
Vertical Diffusion ◽  
Proton Beam Irradiation ◽  
Defect Diffusion ◽  
Mobile Species

4H-SiC has been irradiated with 10 keV protons and a laterally resolved DLTS study performed to study the diffusion of irradiation induced intrinsic point defects. It is found that the defects migrate on the order of hundreds of μm laterally and carbon interstitials (CI) are believed to be involved in the defect formation. However, the vertical diffusion lengths are revealed to be several orders of magnitude shorter, on the order of hundreds of nm. Specifically, the Z1,2, S1,2 and EH6,7 levels are found to be generated significant distances from the irradiated area, suggesting that CI or another highly mobile species are involved in the formation of these defects.

scholarly journals The study of the behavior of Al impurity in ZnO lattice by a fullerene like model

2021 ◽  
Vol 22 (2) ◽  
pp. 204-208
Author(s):  
L.I. Ovsiannikova ◽  
G.V. Lashkarev ◽  
V.V. Kartuzov ◽  
D.V. Myroniuk ◽  
M.V. Dranchuk ◽  
...  
Keyword(s):  
Ionization Energy ◽  
Formation Energy ◽  
Defect Formation ◽  
Lattice Packing ◽  
Intrinsic Defect ◽  
Defect Formation Energy ◽  
Oxygen Interstitial ◽  
Packing Defects ◽  
Formation Energies ◽  
Zn Vacancy

The fullerene like Zn32Al4O36 clusters were investigated and the oxygen interstitial Oi acceptor intrinsic defect formation energy as well as Al ionization energy were calculated. The effect of lattice packing defects on the electroactivity of Al impurity was investigated. Analysis of the defects formation energies shows the smaller formation energy of interstitial Oi in a comparison with a formation of Zn vacancy. This allows us to formulate recommendations of technological conditions for films deposition, with improved electroactivity of Al donor.

scholarly journals Effects of reduced dimensionality on the electronic structure and defect chemistry of semiconducting hybrid organic–inorganic PbS solids

2011 ◽  
Vol 467 (2131) ◽  
pp. 1970-1985 ◽  
Author(s):  
Aron Walsh
Keyword(s):  
Density Functional ◽  
Defect Formation ◽  
Metal Organic Framework ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Substantial Contribution ◽  
Intrinsic Defect ◽  
Edge States ◽  
Electronic Effects ◽  
Reduced Dimensionality

The combination of inorganic and organic frameworks to produce crystalline hybrid semiconductors offers a pathway for obtaining novel photovoltaic and optoelectronic materials. Taking an archetypal binary semiconductor, PbS (galena), we investigate the electronic effects of the reduced dimensionality in the PbS framework on transition from bulk PbS to three-dimensional and one-dimensional hybrid inorganic–organic networks. Analysis of density functional theory calculations reveals the substantial contribution of the organic (benzenehexathiol derivates) to the band-edge states. Implications for intrinsic defect formation and potential application in solar cell devices are discussed, as well as future design pathways for engineering the electronic properties of this new class of hybrid metal–organic framework.

scholarly journals First-principles calculation of intrinsic defect formation volumes in silicon

2005 ◽  
Vol 72 (19) ◽  
Author(s):  
Scott A. Centoni ◽  
Babak Sadigh ◽  
George H. Gilmer ◽  
Thomas J. Lenosky ◽  
Tomás Díaz de la Rubia ◽  
...  
Keyword(s):  
First Principles ◽  
Defect Formation ◽  
First Principles Calculation ◽  
Intrinsic Defect

Intrinsic defect formation and effect of transition metals doping on transport property in ductile thermoelectric material α-Ag2S: First-principles study

2021 ◽  
Author(s):  
Ho Ngoc Nam ◽  
Ryo Yamada ◽  
Haruki Okumura ◽  
Tien Quang Nguyen ◽  
Katsuhiro Suzuki ◽  
...  
Keyword(s):  
Transport Property ◽  
Thermoelectric Material ◽  
First Principles ◽  
Defect Formation ◽  
Boltzmann Transport Equation ◽  
Intrinsic Defect ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Relaxation Time Approximation ◽  
Constant Relaxation Time

In this paper, the electronic structure and transport property of ductile thermoelectric material α-Ag2S are examined by the first-principles calculations combining with Boltzmann transport equation within the constant relaxation-time approximation....

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