Electronic and transport properties of zintl phase AeMg2Pn 2, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg3Sb 2

David J. Singh; David Parker

doi:10.1063/1.4824465

Electronic and transport properties of zintl phase AeMg₂Pn ₂, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg₃Sb ₂

David J. Singh, David Parker

Materials Theory

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52 Scopus citations

Abstract

First principles calculations of the electronic structure and transport properties of Zintl phase AeMg₂Pn₂, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi compounds and Mg₃Sb₂ are reported. These are discussed in relation to the thermoelectric performance of the compounds and specifically the optimization of carrier concentration. It is found that there are several promising compositions and that the materials that have been studied to date are not fully optimized in terms of carrier concentration and may not ultimately be the best thermoelectrics in this family. We additionally report optical properties and show that there are significant differences among the compounds arising from differences in electronic structure and that these differences should be accessible to experiment. This provides a way to test the trends observed here.

Original language	English
Article number	143703
Journal	Journal of Applied Physics
Volume	114
Issue number	14
DOIs	https://doi.org/10.1063/1.4824465
State	Published - Oct 14 2013

Funding

Calculations for the Bi compounds (D.J.S.) were supported by the Department of Energy, Basic Energy Sciences through the Materials Sciences and Engineering Division. Calculations of transport and optical properties of the other compounds and the analysis were supported by the Department of Energy, Office of Science through the S3TEC Energy Frontier Research Center (D.J.S. and D.P.).

Funders	Funder number
S3TEC Energy Frontier Research Center
U.S. Department of Energy
Office of Science
Basic Energy Sciences

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AB - First principles calculations of the electronic structure and transport properties of Zintl phase AeMg2Pn2, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi compounds and Mg3Sb2 are reported. These are discussed in relation to the thermoelectric performance of the compounds and specifically the optimization of carrier concentration. It is found that there are several promising compositions and that the materials that have been studied to date are not fully optimized in terms of carrier concentration and may not ultimately be the best thermoelectrics in this family. We additionally report optical properties and show that there are significant differences among the compounds arising from differences in electronic structure and that these differences should be accessible to experiment. This provides a way to test the trends observed here.

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Electronic and transport properties of zintl phase AeMg₂Pn ₂, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg₃Sb ₂

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