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

TL;DR

This study uses high-throughput density functional theory calculations to explore 2280 TMX intermetallic configurations across four crystal structures, identifying 21 potential semiconductors, including 4 novel candidates for thermoelectric applications.

Contribution

It systematically investigates a large combinatorial space of TMX intermetallics in multiple structures, discovering new stable semiconducting materials not previously reported.

Findings

Identified 472 stable TMX compounds.

Predicted 21 non-metallic compounds, including 4 new semiconductors.

Validated calculation results with existing literature.

Abstract

Within 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.