scholarly journals Correction: Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

2016 ◽  
Vol 4 (19) ◽  
pp. 4331-4331 ◽  
Author(s):  
Hong Zhu ◽  
Geoffroy Hautier ◽  
Umut Aydemir ◽  
Zachary M. Gibbs ◽  
Guodong Li ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Throughput Screening

Correction for ‘Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening’ by Hong Zhu et al., J. Mater. Chem. C, 2015, 3, 10554–10565.

scholarly journals Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

2015 ◽  
Vol 3 (40) ◽  
pp. 10554-10565 ◽  
Author(s):  
Hong Zhu ◽  
Geoffroy Hautier ◽  
Umut Aydemir ◽  
Zachary M. Gibbs ◽  
Guodong Li ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Experimental Investigation ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Throughput Screening ◽  
Low Thermal Conductivity ◽  
High Band

Promising thermoelectric materials (XYZ2) with high band degeneracy and low thermal conductivity.

Discovery of High Performance Thermoelectric Chalcogenides Through First-Principles High-Throughput Screening

2021 ◽  
Author(s):  
Tao Fan ◽  
Artem R. Oganov
Keyword(s):  
Transport Properties ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
First Principles ◽  
High Throughput Screening ◽  
High Performance ◽  
Energy Conversion Efficiency ◽  
High Energy ◽  
Energy And Environment ◽  
High Energy Conversion Efficiency

Searching for thermoelectric materials with high energy conversion efficiency is important to solve the energy and environment issues of our society. In this work, we studied the thermoelectric-related transport properties...

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

scholarly journals Screening for Cu–S based thermoelectric materials using crystal structure features

2017 ◽  
Vol 5 (10) ◽  
pp. 5013-5019 ◽  
Author(s):  
Rui-zhi Zhang ◽  
Kan Chen ◽  
Baoli Du ◽  
Michael J. Reece
Keyword(s):  
Crystal Structure ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
High Throughput Screening

Using high throughput screening, thirteen compounds were identified as promising thermoelectric materials and two of them were successfully fabricated.

Efficient Modulation of Catalytic Performance of Electrocatalytic Nitrogen Reduction with Transition Metal Anchored N/O-codoped Graphene by Coordination Engineering

2021 ◽  
Author(s):  
Xiaolin Wang ◽  
Li-Ming Yang
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Catalytic Performance ◽  
Nitrogen Reduction ◽  
Highly Efficient ◽  
First Time

We for the first time report the discovery of a series of highly efficient electrocatalysts, i.e., transition metal anchored N/O-codoped graphene, for nitrogen fixation via high-throughput screening combined with first-principles...

scholarly journals Gapped metals as thermoelectric materials revealed by high-throughput screening

2020 ◽  
Vol 8 (34) ◽  
pp. 17579-17594 ◽  
Author(s):  
Francesco Ricci ◽  
Alexander Dunn ◽  
Anubhav Jain ◽  
Gian-Marco Rignanese ◽  
Geoffroy Hautier
Keyword(s):  
Band Structure ◽  
Fermi Level ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
High Throughput Screening ◽  
Degenerate Semiconductors

Gapped metals present in their band structure a gap near the Fermi level. This key feature makes these metals comparable to degenerate semiconductors and thus suitable as thermoelectrics. The present screening searches them systematically.

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Vol 123 (23) ◽  
pp. 14610-14618 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
Molecular Modeling ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
High Refractive Index

scholarly journals SnO as a potential oxide thermoelectric candidate

2017 ◽  
Vol 5 (34) ◽  
pp. 8854-8861 ◽  
Author(s):  
Samuel A. Miller ◽  
Prashun Gorai ◽  
Umut Aydemir ◽  
Thomas O. Mason ◽  
Vladan Stevanović ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Large Numbers ◽  
Semiempirical Models

In the search for new thermoelectric materials, high-throughput calculations using a combination of semiempirical models and first principles density functional theory present a path to screen large numbers of compounds for the most promising candidates.

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