Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations

By Shidong Wang, Zhao Wang, W. Setyawan, Natalio Mingo, Stefano Curtarolo. 2011

147 citations recorded by the source corpus.

Several thousand compounds from the Inorganic Crystal Structure Database have been considered as nanograined, sintered-powder thermoelectrics with the high-throughput ab-initio AFLOW framework. Regression analysis unveils that the power factor is positively correlated with both the electronic band gap and the carrier effective mass, and that the probability of having large thermoelectric power factors increases with the increasing number of atoms per primitive cell. Avenues for further investigation are revealed by this work. These avenues include the role of experimental and theoretical databases in the development of novel materials.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/1ce54d12dc4e6c07320370e69026020d5b45a3dd

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Materials Chemistry

Citations in the corpus

Hubbard‐corrected DFT energy functionals: The LDA+U description of correlated systems (2013, background): “A recent implementation of LDA+U in HT [22–24] has demonstrated that a better description of electronic correlation is very useful to make reliable predictions on the properties of correlated materials.”
Predicting the thermodynamic stability of perovskite oxides using machine learning models (2018, methodology): “Recently, high-throughput DFT methods have been used to guide the discovery of new compounds for numerous applications, including: perovskite oxides for solid oxide fuel cell (SOFC) cathodes[1, 2], thermochemical water splitting,[3] half-heusler and sintered compounds for thermoelectrics,[4, 5] oxid”
Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery (2015, background): “[9] S.”
Nanograined Half‐Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High‐Throughput Statistical Study (2014, methodology): “34–36 In the nanograined limit, this contribution dominates over the factors that typically determine thermal conductivity in bulk semiconductors and alloys: three-phonon processes, 37 isotopic disorder, 38 alloying and embedded particles.”
The high-throughput highway to computational materials design. (2013, background): “Examples of previous such searches include the scanning of better cathode materials 27,28 , and the uncovering of unknown compounds 9,29,30 , novel topological insulators 16 or thermoelectric materials 15 .”
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling (2014, methodology): “The 79 , 057 half-Heusler systems are calculated with the high-throughput framework AFLOW [4, 25, 47, 48] based on ab-initio calculations of the energies by the VASP software [49] with projector augmented waves (PAW) pseudopotentials [50], and Perdew, Burke and Ernzerhof exchange-correlation…”