Strategic Optimization of the Electronic Transport Properties of Pseudo-Ternary Clathrates
Journal article, 2022

While alloying is a powerful handle for materials engineering, it is an ongoing challenge to navigate the large and complex parameter space of these materials. This applies in particular for thermoelectrics and even more so clathrates. Here, a combination of density functional theory calculations, alloy cluster expansions, Monte Carlo simulations, and Boltzmann transport theory calculations is used to identify compositions that yield high power factors in the pseudo-ternary clathrates Ba8AlxGayGe46−x−y and Ba8GaxGeySi46−x−y, while accounting for weight and raw material costs. The results show how a cost-efficient performance can be achieved by reducing the number of Al and Ga atoms per unit cell, while compensating the resulting increase in the carrier concentration via an extrinsic dopant. The approach used in this study is transferable and can be a useful tool for mapping the thermodynamic and transport properties of other multinary systems.

Monte Carlo


cluster expansion

chemical ordering


power factor

transport properties


Joakim Brorsson

Applied Surface Chemistry

Anders Palmqvist

Applied Surface Chemistry

Paul Erhart

Chalmers, Physics, Condensed Matter and Materials Theory

Advanced Electronic Materials

2199-160X (ISSN) 2199160x (eISSN)

Vol. 8 3 2100756

Computational Materials Design Of Transport Properties

Knut and Alice Wallenberg Foundation, 2015-07-01 -- 2020-06-30.

Analysis and Modelling Service for Engineering Materials Studied with Neutrons

Swedish Research Council (VR) (2018-06482), 2018-11-01 -- 2020-12-31.

Phase behavior and electronic properties of mixed halide perovskites from atomic scale simulations

Swedish Research Council (VR) (2020-04935), 2020-12-01 -- 2024-11-30.

Subject Categories

Inorganic Chemistry

Other Engineering and Technologies not elsewhere specified

Other Physics Topics


C3SE (Chalmers Centre for Computational Science and Engineering)

Areas of Advance

Materials Science



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