Looking for new thermoelectric materials among TMX intermetallics using high-throughput calculations

Abstract

Highlights Search for new thermoelectric intermetallic compounds  Screening via high-throughput calculations of 2280 configurations of TMX compounds  Identification of 21 possible stable and semiconducting TMX compounds AbstractWithin 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to discover new semiconducting materials. The screening is restricted to intermetallics with the equimolar composition TMX, where T is a transition metal from the Ti, V, Cr columns, Sr, Ba, Y and La, M an element from the first line of transition metals and X a sp elements (Al, P, Si, Sn and Sb), i.e. to a list of 24 possible elements. Since the calculations are done combinatorically, every possible ternary composition is considered, even those not reported in the literature. All these TMX configurations are investigated in the 4 most reported structure-types: TiNiSi, MgAgAs, BeZrSi and ZrNiAl. With an excellent agreement between calculations and literature for the reported stable phases, we identify 472 possible stable compounds among which 21 are predicted as non-metallic. Among these 21 compositions, 4 could be considered as new semiconductors.

Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials

“…The primary reasons for exploring the KSnSb prototype structure are three-fold: (1) Our previous work 21 as well as subsequent theoretical studies 22,23 have predicted high thermoelectric performance for n-type KSnSb, (2) our defect calculations reveal that KSnSb is n-type dopable (see Section 3), and (3) the chemical space of ABX Zintls seem to be under-explored (see Section 3), making it likely to contain undiscovered Zintl phases. Discovery of new ABX compounds has been the subject of past computational efforts, 19,20,[24][25][26] however, those studies have primarily focused on 18-electron half-Heuslers, which are distinct from the ABX Zintl phases considered here.…”

Computational Discovery of Promising New n-type Dopable ABX Zintl Thermoelectric Materials

“…The primary reasons for exploring the KSnSb prototype structure are three-fold: (1) Our previous work 21 as well as subsequent theoretical studies 22,23 have predicted high thermoelectric performance for n-type KSnSb, (2) our defect calculations reveal that KSnSb is n-type dopable (see Section 3), and (3) the chemical space of ABX Zintls seem to be under-explored (see Section 3), making it likely to contain undiscovered Zintl phases. Discovery of new ABX compounds has been the subject of past computational efforts, 19,20,[24][25][26] however, those studies have primarily focused on 18-electron half-Heuslers, which are distinct from the ABX Zintl phases considered here.…”

Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds

“…An implication is that thermoelectricity is a particularly rich area for testing and demonstrating theory based materials search strategies. [18][19][20][21][22] Here we report and demonstrate a high throughput strategy that starts with a simple electronic structure based metric. Application to a set of half-Heusler compounds identifies previously known high performance materials.…”