scholarly journals Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

2020 ◽  
Author(s):  
Jiaxing Qu ◽  
Vladan Stevanovic ◽  
Elif Ertekin ◽  
Prashun Gorai
Keyword(s):  
Functional Properties ◽  
Functional Performance ◽  
Functional Materials ◽  
Design Strategy ◽  
Computational Approach ◽  
New Materials ◽  
Zintl Phases ◽  
Prototype Structure ◽  
New Compounds

Doping remains a bottleneck in discovering novel functional materials for applications such as thermoelectrics (TE) and photovoltaics. The current computational approach to materials discovery is to identify candidates by predicting the functional properties of a pool of known materials, and hope that the candidates can be appropriately doped. What if we could "design" new materials that have the desired functionalities and doping properties? In this work, we use an approach, wherein we perform chemical replacements in a prototype structure, to realize doping by design. We hypothesize that the doping characteristics and functional performance of the prototype structure are translated to the new compounds created by chemical replacements. Discovery of new <i>n</i>-type Zintl phases is desirable for TE; however, <i>n</i>-type Zintl phases are a rarity. We demonstrate our doping design strategy by discovering 7 new, previously-unreported ABX<sub>4</sub> Zintl phases that adopt the prototypical KGaSb<sub>4</sub> structure. Among the new phases, we computationally confirm that NaAlSb<sub>4</sub>, NaGaSb<sub>4</sub> and CsInSb<sub>4</sub> are <i>n</i>-type dopable and potentially exhibit high <i>n</i>-type TE performance, even exceeding that of KGaSb<sub>4</sub>. Our structure prototyping approach offers a promising route to discover new materials with designed doping and functional properties.

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

2020 ◽  
Author(s):  
Jiaxing Qu ◽  
Vladan Stevanovic ◽  
Elif Ertekin ◽  
Prashun Gorai
Keyword(s):  
Functional Properties ◽  
Functional Performance ◽  
Functional Materials ◽  
Design Strategy ◽  
Computational Approach ◽  
New Materials ◽  
Zintl Phases ◽  
Prototype Structure ◽  
New Compounds

Doping remains a bottleneck in discovering novel functional materials for applications such as thermoelectrics (TE) and photovoltaics. The current computational approach to materials discovery is to identify candidates by predicting the functional properties of a pool of known materials, and hope that the candidates can be appropriately doped. What if we could "design" new materials that have the desired functionalities and doping properties? In this work, we use an approach, wherein we perform chemical replacements in a prototype structure, to realize doping by design. We hypothesize that the doping characteristics and functional performance of the prototype structure are translated to the new compounds created by chemical replacements. Discovery of new <i>n</i>-type Zintl phases is desirable for TE; however, <i>n</i>-type Zintl phases are a rarity. We demonstrate our doping design strategy by discovering 7 new, previously-unreported ABX<sub>4</sub> Zintl phases that adopt the prototypical KGaSb<sub>4</sub> structure. Among the new phases, we computationally confirm that NaAlSb<sub>4</sub>, NaGaSb<sub>4</sub> and CsInSb<sub>4</sub> are <i>n</i>-type dopable and potentially exhibit high <i>n</i>-type TE performance, even exceeding that of KGaSb<sub>4</sub>. Our structure prototyping approach offers a promising route to discover new materials with designed doping and functional properties.

scholarly journals Doping by design: finding new n-type dopable ABX4 Zintl phases for thermoelectrics

2020 ◽  
Vol 8 (47) ◽  
pp. 25306-25315 ◽  
Author(s):  
Jiaxing Qu ◽  
Vladan Stevanović ◽  
Elif Ertekin ◽  
Prashun Gorai
Keyword(s):  
Functional Properties ◽  
New Materials ◽  
Zintl Phases

Discovering new materials with designed doping and functional properties through chemical replacements in promising prototype structures.

Unique Functional Materials Derived from β-Amino Acid Oligomers

2017 ◽  
Vol 70 (2) ◽  
pp. 126 ◽  
Author(s):  
Mark P. Del Borgo ◽  
Ketav Kulkarni ◽  
Marie-Isabel Aguilar
Keyword(s):  
Amino Acid ◽  
Drug Design ◽  
Self Assembly ◽  
Functional Materials ◽  
Bioactive Molecules ◽  
Peptide Drug ◽  
New Materials ◽  
Amino Acid Oligomers

The unique structures formed by β-amino acid oligomers, or β-peptide foldamers, have been studied for almost two decades, which has led to the discovery of several distinctive structures and bioactive molecules. Recently, this area of research has expanded from conventional peptide drug design to the formation of assemblies and nanomaterials by peptide self-assembly. The unique structures formed by β-peptides give rise to a set of new materials with altered properties that differ from conventional peptide-based materials; such new materials may be useful in several bio- and nanomaterial applications.

Elucidation of Accumulation Mechanism of Environmental Pollutants into Living Body and Defense Mechanism from Health Damage with Chemicals

2011 ◽  
Vol 183-185 ◽  
pp. 1020-1024
Author(s):  
De Li Chen ◽  
Run Qing Yang ◽  
Tian Zhu Li ◽  
Li Long Yan ◽  
Xiao Hui Wang ◽  
...  
Keyword(s):  
Defense Mechanism ◽  
Environmental Pollutants ◽  
Functional Materials ◽  
Assay Method ◽  
New Materials ◽  
Living Body ◽  
Innovative Methodology ◽  
Health Damage ◽  
Accumulation Mechanism ◽  
Accumulation Of Pollutants

In this study, the mechanism of accumulation of pollutants into living body and defense from health damage were elucidated. Based on the obtained knowledge in this program, the innovative methodology and new functional materials for purification and the restoration were developed. Through these activities, the sustainable understanding and trust about the pollution issuse were established. Six research projects were expected by the fusion of the results. We had investigated the environments around waterfowls which come flying mutually, and the concentration of pollutants in water, soil, fold in wet land and also in waterfowl were measured cooperatively and the accumulation mechanism were clarified. The microchip electrochemistry assay method is developed and applied to actual environments. New materials and methodologies based on the konwledge of the mechanism of accumulation and the defense from health damage were developed.

Sr3In2P4 und Ca3ln2As4, Zintlphasen mit Bänderanionen aus kanten-und eckenverknüpften InP4- bzw. InAs4-Tetraedern/ Sr3In2P4 and Ca3In2As4, Zintl Phases with Strings of InP4 and InAs4 Tetrahedra, Resp., Sharing Edges and Corners

1986 ◽  
Vol 41 (11) ◽  
pp. 1416-1419 ◽  
Author(s):  
Gerhard Cordier ◽  
Herbert Schäfer ◽  
Michael Stelter
Keyword(s):  
Zintl Phases ◽  
Orthorhombic System ◽  
Space Group ◽  
Lattice Constants ◽  
Partial Lattice ◽  
New Compounds

Abstract The new compounds Sr3In2P4 and Ca3In2As4 crystallize in the orthorhombic system , space group Pnnm (No. 58), with the following lattice constants:Sr3In2P4: a = 1632.3(6), b = 682.8(3), c = 428.9(2);Ca3In2As4: a = 1621.2(6), b = 659.5(3), c = 430.6(2).In the anionic partial lattice InP4 (InAs4) tetrahedra are connected by common edges and corners and form (InP23-)n ((In As23-)n) strings of alternating four-membered and eight-membered rings.

Composite 316L+Al2O3 for Application in Medicine

2012 ◽  
Vol 706-709 ◽  
pp. 643-648
Author(s):  
Agata Dudek ◽  
Renata Włodarczyk
Keyword(s):  
Mechanical Properties ◽  
Corrosion Resistance ◽  
Austenitic Steel ◽  
Functional Properties ◽  
Ceramic Materials ◽  
Ceramic Composites ◽  
New Materials ◽  
Metallic Material ◽  
Joint Prostheses

The demand for new materials in medicine is on the increase today. Long-lasting implants (joint prostheses, dentistry implants), made typically of metals and their alloys, are characterized with high mechanical properties, however their corrosion resistance and biocompatibility are relatively low. One of the methods to ensure particular functional properties is to employ composite implants, combining improved mechanical properties of metallic material with biocompatibility of ceramic materials. The study aimed to develop and analyse properties of metallic/ceramic composites made of the mixture of powders: austenitic steel (316LHD) and ceramics (Al2O3).

Ecological Design Strategy of High-Tech Architecture

2012 ◽  
Vol 174-177 ◽  
pp. 3186-3189
Author(s):  
Zhao Ming Hou ◽  
Jia Wei Yao
Keyword(s):  
Energy Efficiency ◽  
Renewable Resources ◽  
New Technologies ◽  
Clean Energy ◽  
Design Strategy ◽  
Living Environment ◽  
High Tech ◽  
Ecological Design ◽  
New Materials ◽  
Ecological Problems

Contemporary high-tech buildings pursue ecological design. Through the use of new technologies, new materials and advanced scientific means to solve ecological problems. By improving energy efficiency, reducing consumption of non-renewable resources, making full use of clean energy, architects create an ideal living environment.

scholarly journals The Analysis of the Characteristic Development of Material Chemistry Specialty under the Background of "Big Materials"

2019 ◽  
Vol 3 (3) ◽  
pp. 172
Author(s):  
Zegong Zhang
Keyword(s):  
Material Science ◽  
Rapid Development ◽  
Functional Materials ◽  
New Materials ◽  
Energy Materials ◽  
Chemistry Major ◽  
Material Chemistry ◽  
Nanometer Materials ◽  
New Energy ◽  
Teaching Purpose

<p>With the rapid development of science and technology, the material discipline also developed rapidly, and gradually developed a lot of new materials. With the emergence of new materials, there are many specialties such as nanometer materials and technology, functional materials, new energy materials and devices. The material chemistry major is a kind of material and chemistry cross traditional major. The teaching purpose of material chemistry major is to improve students' knowledge and skills in material chemistry, so that they can carry out scientific research, teaching, development and other management work in engineering, material science and other related industries, and become an innovative talent in the field of material science. At present, in the environment of rapid development of large materials, the most prominent problem of material chemistry major is how to highlight the specialty characteristics as much as possible in this environment, so as to realize the construction and development of specialty characteristics.</p>

Plant-Derived Polyphenols as Potential Cross-Linking Agents for Methylcellulose-Chitosan Biocomposites

2018 ◽  
Vol 283 ◽  
pp. 140-146
Author(s):  
Ampa Jimtaisong ◽  
Nisakorn Saewan
Keyword(s):  
Sem Analysis ◽  
Cross Linking ◽  
Plant Tissues ◽  
New Materials ◽  
Polyphenol Compounds ◽  
Large Size ◽  
Ft Ir ◽  
Enhanced Properties ◽  
New Compounds ◽  
Crosslinking Agents

Blending of two polymers can result in a number of new composite materials with enhanced properties and applications in several fields. Biopolymers need to be crosslinked in order to modulate their general properties. Chemical crosslinking is a highly versatile method and is generally carried out using aldehydic compounds. Although these are very good cross-linkers, they are not preferred owning to their physiological toxicity. Therefore, the search for natural crosslinking agents is of great interest. Possible candidates are polyphenols, which are widely distributed as minor but functionally important constituents of plant tissues. Thus, this work investigated the use of polyphenols as natural cross-linking agents to produce new materials, namely methylcellulose-chitosan (MC-CS) biocomposites. Two plant–derived polyphenols, i.e. gallic acid (GA) and ferulic acid (FA), were studied as cross-linking agents. FT-IR, DSC, and SEM techniques were used to investigate the formation of the biocomposites. The results showed that only FA can interact with methylcellulose and chitosan as it formed turbid appearance when the clear solutions of MC and plant–derived polyphenols were mixed. The particle size of MC-FA was in the range of 500-600 nm when using 0.5% of polymer and polyphenol compounds. The CS-FA composite possessed relatively large size (6-8 µm) compared to that of the MC one. SEM analysis showed the differences in surface morphology between the cross-linked MC-CS biocomposites and the polymers. The FT-IR and DSC results also indicated that new compounds were formed.

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