Structure–property relationships in non-epitaxial chalcogenide heterostructures: the role of interface density on charge exchange

Nanoscale ◽  
2016 ◽  
Vol 8 (30) ◽  
pp. 14665-14672 ◽  
Author(s):  
S. R. Bauers ◽  
J. Ditto ◽  
D. B. Moore ◽  
D. C. Johnson
Keyword(s):  
Charge Exchange ◽  
Structure Property ◽  
Structure Property Relationships

scholarly journals Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains

Nanomaterials ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 2639
Author(s):  
Pingping Jiang ◽  
Pascal Boulet ◽  
Marie-Christine Record
Keyword(s):  
Density Functional ◽  
Compressive Strain ◽  
Bond Critical Point ◽  
Transition Metal Dichalcogenide ◽  
Structure Property ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Leading Role ◽  
Structure Property Relationships

This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX2 (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX2 bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m*). Despite a consistency regarding the electronic properties of Mo- and WX2 for a given X, the strain-induced bandgap shrinkage and m* lowering are strong enough to alter the strain-free sequence MTe2, MSe2, MS2, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX2 material.

scholarly journals Structure-Property Relationships of 2D Ga/In Chalcogenides

Nanomaterials ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 2188
Author(s):  
Pingping Jiang ◽  
Pascal Boulet ◽  
Marie-Christine Record
Keyword(s):  
Density Functional ◽  
Lattice Mismatch ◽  
Decisive Role ◽  
Interatomic Interaction ◽  
Structure Property ◽  
Functional Theory ◽  
Structure Property Relationships ◽  
Structure Property Relationship ◽  
Maximum Conversion Efficiency

Two-dimensional MX (M = Ga, In; X = S, Se, Te) homo- and heterostructures are of interest in electronics and optoelectronics. Structural, electronic and optical properties of bulk and layered MX and GaX/InX heterostructures have been investigated comprehensively using density functional theory (DFT) calculations. Based on the quantum theory of atoms in molecules, topological analyses of bond degree (BD), bond length (BL) and bond angle (BA) have been detailed for interpreting interatomic interactions, hence the structure–property relationship. The X–X BD correlates linearly with the ratio of local potential and kinetic energy, and decreases as X goes from S to Te. For van der Waals (vdW) homo- and heterostructures of GaX and InX, a cubic relationship between microscopic interatomic interaction and macroscopic electromagnetic behavior has been established firstly relating to weighted absolute BD summation and static dielectric constant. A decisive role of vdW interaction in layer-dependent properties has been identified. The GaX/InX heterostructures have bandgaps in the range 0.23–1.49 eV, absorption coefficients over 10−5 cm−1 and maximum conversion efficiency over 27%. Under strain, discordant BD evolutions are responsible for the exclusively distributed electrons and holes in sublayers of GaX/InX. Meanwhile, the interlayer BA adjustment with lattice mismatch explains the constraint-free lattice of the vdW heterostructure.

scholarly journals Exploring Structure-Property Relationships in a Bio-Inspired Family of Bipodal and Electronically-Coupled Bistriphenylamine Dyes for Dye-Sensitized Solar Cell Applications

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2260
Author(s):  
Tamara Al-Faouri ◽  
Francis L. Buguis ◽  
Saba Azizi Soldouz ◽  
Olga V. Sarycheva ◽  
Burhan A. Hussein ◽  
...  
Keyword(s):  
Electronic Communication ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Structure Property ◽  
Cyanoacetic Acid ◽  
High Performing ◽  
Dye Sensitized ◽  
Structure Property Relationships ◽  
Sensitized Solar Cells

A bio-inspired family of organic dyes with bichromic-bipodal architectures were synthesized and tested in dye-sensitized solar cells (DSSC). These dyes are comprised of a D-π-D-A motif with two triphenylamine (TPA) units acting as donors (D) and two cyanoacetic acid acceptors (A) capable of binding to a titania semiconductor. The role of the thiophene π-spacer bridging the two TPA units was examined and the distal TPA (relative to TiO2) was modified with various substituents (-H, -OMe, -SMe, -OHex, -3-thienyl) and contrasted against benchmark L1. It was found that the two TPA donor units could be tuned independently, where π-spacers can tune the proximal TPA and R-substituents can tune the distal TPA. The highest performing DSSCs were those with -SMe, 3-thienyl, and -H substituents, and those with one spacer or no spacers. The donating abilities of R-substituents was important, but their interactions with the electrolyte was more significant in producing high performing DSSCs. The introduction of one π-spacer provided favourable electronic communication within the dye, but more than one was not advantageous.

scholarly journals Ru@hyperbranched Polymer for Hydrogenation of Levulinic Acid to Gamma-Valerolactone: The Role of the Catalyst Support

2022 ◽  
Vol 23 (2) ◽  
pp. 799
Author(s):  
Svetlana A. Sorokina ◽  
Stepan P. Mikhailov ◽  
Nina V. Kuchkina ◽  
Alexey V. Bykov ◽  
Alexander L. Vasiliev ◽  
...  
Keyword(s):  
Levulinic Acid ◽  
Catalyst Support ◽  
Physicochemical Characterization ◽  
Significant Loss ◽  
Catalyst Loading ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Low Catalyst Loading

Hydrogenation of levulinic acid (LA) obtained from cellulose biomass is a promising path for production of γ-valerolactone (GVL)—a component of biofuel. In this work, we developed Ru nanoparticle containing nanocomposites based on hyperbranched pyridylphenylene polymer, serving as multiligand and stabilizing matrix. The functionalization of the nanocomposite with sulfuric acid significantly enhances the activity of the catalyst in the selective hydrogenation of LA to GVL and allows the reaction to proceed under mild reaction conditions (100 °C, 2 MPa of H2) in water and low catalyst loading (0.016 mol.%) with a quantitative yield of GVL and selectivity up to 100%. The catalysts were successfully reused four times without a significant loss of activity. A comprehensive physicochemical characterization of the catalysts allowed us to assess structure-property relationships and to uncover an important role of the polymeric support in the efficient GVL synthesis.

The role of the dominant descriptor in targeted quantitative structure property relationships

2007 ◽  
Vol 62 (22) ◽  
pp. 6222-6233 ◽  
Author(s):  
Mordechai Shacham ◽  
Olaf Kahrs ◽  
Georgi St. Cholakov ◽  
Roumiana P. Stateva ◽  
Wolfgang Marquardt ◽  
...  
Keyword(s):  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships

scholarly journals Probing the Unique Role of Gallium in Amorphous Oxide Semiconductors through Structure-Property Relationships

2017 ◽  
Vol 3 (10) ◽  
pp. 1700189 ◽  
Author(s):  
Stephanie L. Moffitt ◽  
Qimin Zhu ◽  
Qing Ma ◽  
Allison F. Falduto ◽  
D. Bruce Buchholz ◽  
...  
Keyword(s):  
Structure Property ◽  
Oxide Semiconductors ◽  
Unique Role ◽  
Amorphous Oxide ◽  
Structure Property Relationships

The Role of Nanoscale Forces in Colloid Dispersion Rheology

MRS Bulletin ◽  
2004 ◽  
Vol 29 (2) ◽  
pp. 100-106 ◽  
Author(s):  
Norman J. Wagner ◽  
Jonathan W. Bender
Keyword(s):  
Colloidal Particles ◽  
Colloidal Dispersions ◽  
Stable Complex ◽  
Structure Property ◽  
Colloidal Forces ◽  
Structure Property Relationships ◽  
Fundamental Understanding ◽  
Colloid Dispersion ◽  
And Control

AbstractAdvances in our fundamental understanding of and control over interparticle colloidal forces have enhanced our ability to formulate stable, complex fluids with colloidal and/or nano-sized particles with specific rheological properties. This understanding stems from advances in experimental methods that probe these forces, either directly or indirectly, as well as theoretical treatments and simulation methods linking macroscopic suspension properties to the dynamics and interactions between colloidal particles. This article highlights recent experimental developments in the structure—property relationships for colloidal dispersions, with emphasis on the sensitivity of colloid rheology to nanometer-scale interactions. Examples of applications are used to illustrate these relationships.

Structure Property Relationships and the Role of Processing in the Reinforcement of Nylon 6-POSS Blends

2012 ◽  
Vol 45 (11) ◽  
pp. 4650-4657 ◽  
Author(s):  
Henry W. Milliman ◽  
Hatsuo Ishida ◽  
David A. Schiraldi
Keyword(s):  
Nylon 6 ◽  
Structure Property ◽  
Structure Property Relationships

scholarly journals Selenophene-containing heterotriacenes by a C–Se coupling/cyclization reaction

2019 ◽  
Vol 15 ◽  
pp. 1379-1393
Author(s):  
Pierre-Olivier Schwartz ◽  
Sebastian Förtsch ◽  
Astrid Vogt ◽  
Elena Mena-Osteritz ◽  
Peter Bäuerle
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Structure Property ◽  
Cyclization Reactions ◽  
X Ray ◽  
Structure Property Relationships ◽  
New Novel ◽  
Synthetic Routes ◽  
Interesting Structure

A new novel family of tricyclic sulfur and/or selenium-containing heterotriacenes 2–4 with an increasing number of selenium (Se) atoms is presented. The heterotriacene derivatives were synthesized in multistep synthetic routes and the crucial cyclization steps to the stable and soluble fused systems were achieved by copper-catalyzed C–S and C–Se coupling/cyclization reactions. Structures and packing motifs in the solid state were elucidated by single crystal X-ray analysis and XRD powder measurements. Comparison of the optoelectronic properties provides interesting structure–property relationships and gives valuable insights into the role of heteroatoms within the series of the heterotriacenes. Electrooxidative polymerization led to the corresponding poly(heterotriacene)s P2–P4.

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